tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate

C18H20F3N3O4S — CID 21137696

IUPACtert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCOc1cc(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O4S/c1-9-13(29-15(22-9)24-16(26)28-17(2,3)4)14(25)23-11-6-10(18(19,20)21)7-12(8-11)27-5/h6-8H,1-5H3,(H,23,25)(H,22,24,26)
InChIKeyPKISAKMOTUYTCV-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 21137696) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID21137696
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Nametert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCOc1cc(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O4S/c1-9-13(29-15(22-9)24-16(26)28-17(2,3)4)14(25)23-11-6-10(18(19,20)21)7-12(8-11)27-5/h6-8H,1-5H3,(H,23,25)(H,22,24,26)
InChIKeyPKISAKMOTUYTCV-UHFFFAOYSA-N
XLogP5.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 130442324
tert-butyl N-[4-methyl-5-[(2-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate
CID 11290976
tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 89009805
2-[(4-fluorophenyl)carbamoylamino]-N-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897770
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
N-(3,5-dimethoxyphenyl)-4-methyl-2-(3-methylanilino)-1,3-thiazole-5-carboxamide
CID 53152783
2-(4-fluoroanilino)-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 30142300
N-(3,5-dimethoxyphenyl)-2-(2,4-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 50845444
2-(methanesulfonamido)-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 100773164
4-[(E)-3,3-dimethylbut-1-enyl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 11417563
N-(3-methoxyphenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897062
2-(4-fluoroanilino)-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 30142312

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (CID 21137696) is tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is COc1cc(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is PKISAKMOTUYTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-9-13(29-15(22-9)24-16(26)28-17(2,3)4)14(25)23-11-6-10(18(19,20)21)7-12(8-11)27-5/h6-8H,1-5H3,(H,23,25)(H,22,24,26).
What are the key properties of tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 431.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 21137696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).