methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride

C14H22ClN3O3S — CID 119338669

IUPACmethyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride
SMILESCOC(=O)c1sc(NC(=O)C2CCCN2)nc1C(C)(C)C.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-14(2,3)10-9(12(19)20-4)21-13(16-10)17-11(18)8-6-5-7-15-8;/h8,15H,5-7H2,1-4H3,(H,16,17,18);1H
InChIKeyCERHKVBXDIDUQL-UHFFFAOYSA-N
MW347.87 g/mol
LogP2.34
Rot. Bonds3

About methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride

methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride (PubChem CID 119338669) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride
PubChem CID119338669
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC Namemethyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride
SMILESCOC(=O)c1sc(NC(=O)C2CCCN2)nc1C(C)(C)C.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-14(2,3)10-9(12(19)20-4)21-13(16-10)17-11(18)8-6-5-7-15-8;/h8,15H,5-7H2,1-4H3,(H,16,17,18);1H
InChIKeyCERHKVBXDIDUQL-UHFFFAOYSA-N
XLogP2.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-tert-butyl-2-(morpholine-3-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride
CID 119810039
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 60710833
(2S)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119290959
methyl 2-(2-aminopentanoylamino)-4-tert-butyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 119338677
N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 18072813
N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119265892
methyl 4-tert-butyl-2-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-1,3-thiazole-5-carboxylate
CID 95786316
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-2-carboxamide
CID 102554241
methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 154758000
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 119301038
(2R)-N-(5-chloro-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 130763232
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride?
The IUPAC name of methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride (CID 119338669) is methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride is COC(=O)c1sc(NC(=O)C2CCCN2)nc1C(C)(C)C.Cl.
What is the InChIKey of methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride?
The InChIKey is CERHKVBXDIDUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.ClH/c1-14(2,3)10-9(12(19)20-4)21-13(16-10)17-11(18)8-6-5-7-15-8;/h8,15H,5-7H2,1-4H3,(H,16,17,18);1H.
What are the key properties of methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride?
methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-(pyrrolidine-2-carbonylamino)-1,3-thiazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 119338669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).