tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

C24H34N4O3S — CID 175865863

IUPACtert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCc1nsc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)nc1
InChIInChI=1S/C24H34N4O3S/c1-14-7-9-17(10-8-14)21(27-23(30)31-24(4,5)6)22(29)26-19-12-11-18(13-25-19)20-15(2)28-32-16(20)3/h11-14,17,21H,7-10H2,1-6H3,(H,27,30)(H,25,26,29)/t14?,17?,21-/m0/s1
InChIKeyAXAFNWFVIWBEOV-FXMMLYEBSA-N
MW458.63 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 175865863) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
PubChem CID175865863
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Nametert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCc1nsc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)nc1
InChIInChI=1S/C24H34N4O3S/c1-14-7-9-17(10-8-14)21(27-23(30)31-24(4,5)6)22(29)26-19-12-11-18(13-25-19)20-15(2)28-32-16(20)3/h11-14,17,21H,7-10H2,1-6H3,(H,27,30)(H,25,26,29)/t14?,17?,21-/m0/s1
InChIKeyAXAFNWFVIWBEOV-FXMMLYEBSA-N
XLogP5.48
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 175852919
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 166889051
tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
CID 167525659
tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate
CID 175852947
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 170425348
tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 177307222
2-amino-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(4-methylcyclohexyl)acetamide
CID 168846568
tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 175853056
tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
CID 175462719
N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 162362278
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
2-amino-N-[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]-2-(4-methylcyclohexyl)acetamide
CID 168846549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (CID 175865863) is tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is Cc1nsc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)nc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is AXAFNWFVIWBEOV-FXMMLYEBSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-14-7-9-17(10-8-14)21(27-23(30)31-24(4,5)6)22(29)26-19-12-11-18(13-25-19)20-15(2)28-32-16(20)3/h11-14,17,21H,7-10H2,1-6H3,(H,27,30)(H,25,26,29)/t14?,17?,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 458.63 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 175865863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).