5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate

C131H196F3N21O4S8 — CID 160785458

IUPAC5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate
SMILESCC(C)(C)c1ccncc1.CC(C)(C)c1cnc(-c2ccccc2)s1.CC(C)(C)c1cnc(C2CC2)s1.CC(C)(C)c1n[nH]c(C2CC2)n1.CC(C)(C)c1nc(-c2ccccc2)no1.CC(C)c1csc(C(C)(C)C)n1.CCOC(=O)c1ncc(C(C)(C)C)s1.COc1nccc(C(C)(C)C)n1.Cc1csc(C(C)(C)C)n1.Cc1csc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)n[nH]1.Cc1nc(C(F)(F)F)sc1C(C)(C)C.Cc1ncc(C(C)(C)C)s1.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/C13H15NS.C12H14N2O.C10H15NO2S.C10H15NS.C10H17NS.C9H12F3NS.C9H15N3.C9H14N2O.C9H14N2.C9H13N.3C8H13NS.C7H13N3/c1-13(2,3)11-9-14-12(15-11)10-7-5-4-6-8-10;1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9;1-5-13-9(12)8-11-6-7(14-8)10(2,3)4;1-10(2,3)8-6-11-9(12-8)7-4-5-7;1-7(2)8-6-12-9(11-8)10(3,4)5;1-5-6(8(2,3)4)14-7(13-5)9(10,11)12;1-9(2,3)8-10-7(11-12-8)6-4-5-6;1-9(2,3)7-5-6-10-8(11-7)12-4;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-6-9-5-7(10-6)8(2,3)4;2*1-6-5-10-7(9-6)8(2,3)4;1-5-8-6(10-9-5)7(2,3)4/h4-9H,1-3H3;4-8H,1-3H3;6H,5H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,1-5H3;1-4H3;6H,4-5H2,1-3H3,(H,10,11,12);5-6H,1-4H3;5-6H,1-4H3;4-7H,1-3H3;3*5H,1-4H3;1-4H3,(H,8,9,10)
InChIKeySBDJQDXRIZTEOP-UHFFFAOYSA-N
MW2442.68 g/mol
LogP38.29
Rot. Bonds8

About 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate

5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate (PubChem CID 160785458) has the molecular formula C131H196F3N21O4S8 and a molecular weight of 2442.68 g/mol. Its IUPAC name is 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate
PubChem CID160785458
Molecular FormulaC131H196F3N21O4S8
Molecular Weight2442.68 g/mol
Exact Mass2440.35
IUPAC Name5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate
SMILESCC(C)(C)c1ccncc1.CC(C)(C)c1cnc(-c2ccccc2)s1.CC(C)(C)c1cnc(C2CC2)s1.CC(C)(C)c1n[nH]c(C2CC2)n1.CC(C)(C)c1nc(-c2ccccc2)no1.CC(C)c1csc(C(C)(C)C)n1.CCOC(=O)c1ncc(C(C)(C)C)s1.COc1nccc(C(C)(C)C)n1.Cc1csc(C(C)(C)C)n1.Cc1csc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)n[nH]1.Cc1nc(C(F)(F)F)sc1C(C)(C)C.Cc1ncc(C(C)(C)C)s1.Cc1nccc(C(C)(C)C)n1
InChIInChI=1S/C13H15NS.C12H14N2O.C10H15NO2S.C10H15NS.C10H17NS.C9H12F3NS.C9H15N3.C9H14N2O.C9H14N2.C9H13N.3C8H13NS.C7H13N3/c1-13(2,3)11-9-14-12(15-11)10-7-5-4-6-8-10;1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9;1-5-13-9(12)8-11-6-7(14-8)10(2,3)4;1-10(2,3)8-6-11-9(12-8)7-4-5-7;1-7(2)8-6-12-9(11-8)10(3,4)5;1-5-6(8(2,3)4)14-7(13-5)9(10,11)12;1-9(2,3)8-10-7(11-12-8)6-4-5-6;1-9(2,3)7-5-6-10-8(11-7)12-4;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-6-9-5-7(10-6)8(2,3)4;2*1-6-5-10-7(9-6)8(2,3)4;1-5-8-6(10-9-5)7(2,3)4/h4-9H,1-3H3;4-8H,1-3H3;6H,5H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,1-5H3;1-4H3;6H,4-5H2,1-3H3,(H,10,11,12);5-6H,1-4H3;5-6H,1-4H3;4-7H,1-3H3;3*5H,1-4H3;1-4H3,(H,8,9,10)
InChIKeySBDJQDXRIZTEOP-UHFFFAOYSA-N
XLogP38.29
TPSA325.16 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds8
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002442.68
LogP ≤ 538.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Analyze 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-4-cyclopropyl-1,3-thiazole;5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;2-tert-butyl-5-methyl-1H-imidazole;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);2-tert-butyl-5-methylthiophene;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-5-phenylthiophene;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate
CID 157097198

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate?
The IUPAC name of 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate (CID 160785458) is 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate is CC(C)(C)c1ccncc1.CC(C)(C)c1cnc(-c2ccccc2)s1.CC(C)(C)c1cnc(C2CC2)s1.CC(C)(C)c1n[nH]c(C2CC2)n1.CC(C)(C)c1nc(-c2ccccc2)no1.CC(C)c1csc(C(C)(C)C)n1.CCOC(=O)c1ncc(C(C)(C)C)s1.COc1nccc(C(C)(C)C)n1.Cc1csc(C(C)(C)C)n1.Cc1csc(C(C)(C)C)n1.Cc1nc(C(C)(C)C)n[nH]1.Cc1nc(C(F)(F)F)sc1C(C)(C)C.Cc1ncc(C(C)(C)C)s1.Cc1nccc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate?
The InChIKey is SBDJQDXRIZTEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS.C12H14N2O.C10H15NO2S.C10H15NS.C10H17NS.C9H12F3NS.C9H15N3.C9H14N2O.C9H14N2.C9H13N.3C8H13NS.C7H13N3/c1-13(2,3)11-9-14-12(15-11)10-7-5-4-6-8-10;1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9;1-5-13-9(12)8-11-6-7(14-8)10(2,3)4;1-10(2,3)8-6-11-9(12-8)7-4-5-7;1-7(2)8-6-12-9(11-8)10(3,4)5;1-5-6(8(2,3)4)14-7(13-5)9(10,11)12;1-9(2,3)8-10-7(11-12-8)6-4-5-6;1-9(2,3)7-5-6-10-8(11-7)12-4;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-6-9-5-7(10-6)8(2,3)4;2*1-6-5-10-7(9-6)8(2,3)4;1-5-8-6(10-9-5)7(2,3)4/h4-9H,1-3H3;4-8H,1-3H3;6H,5H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,1-5H3;1-4H3;6H,4-5H2,1-3H3,(H,10,11,12);5-6H,1-4H3;5-6H,1-4H3;4-7H,1-3H3;3*5H,1-4H3;1-4H3,(H,8,9,10).
What are the key properties of 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate?
5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate has a molecular weight of 2442.68 g/mol, XLogP of 38.29, 8 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-cyclopropyl-1,3-thiazole;3-tert-butyl-5-cyclopropyl-1H-1,2,4-triazole;4-tert-butyl-2-methoxypyrimidine;4-tert-butyl-2-methylpyrimidine;bis(2-tert-butyl-4-methyl-1,3-thiazole);5-tert-butyl-2-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;5-tert-butyl-2-phenyl-1,3-thiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;4-tert-butylpyridine;ethyl 5-tert-butyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 160785458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).