N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide

C17H27N3O2S — CID 813243

IUPACN-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
SMILESCC[C@H](C)N(CC(=O)Nc1nc(C)cs1)C(=O)C1CCCCC1
InChIInChI=1S/C17H27N3O2S/c1-4-13(3)20(16(22)14-8-6-5-7-9-14)10-15(21)19-17-18-12(2)11-23-17/h11,13-14H,4-10H2,1-3H3,(H,18,19,21)/t13-/m0/s1
InChIKeyITGRZBUMADKQOS-ZDUSSCGKSA-N
MW337.49 g/mol
LogP3.60
Rot. Bonds6

About N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide

N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 813243) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
PubChem CID813243
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC NameN-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
SMILESCC[C@H](C)N(CC(=O)Nc1nc(C)cs1)C(=O)C1CCCCC1
InChIInChI=1S/C17H27N3O2S/c1-4-13(3)20(16(22)14-8-6-5-7-9-14)10-15(21)19-17-18-12(2)11-23-17/h11,13-14H,4-10H2,1-3H3,(H,18,19,21)/t13-/m0/s1
InChIKeyITGRZBUMADKQOS-ZDUSSCGKSA-N
XLogP3.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 836485
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 10671702
(3S)-3,7-diamino-N-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide;hydrobromide
CID 45261043
ethyl (2-{[N-(cyclohexylcarbonyl)leucyl]amino}-1,3-thiazol-4-yl)acetate
CID 16188477
ethyl [2-({N-[(4-methylcyclohexyl)carbonyl]valyl}amino)-1,3-thiazol-4-yl]acetate
CID 16472969
ethyl (2-{[N-(cyclohexylcarbonyl)valyl]amino}-1,3-thiazol-4-yl)acetate
CID 16188552
N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 25468437
(4R,8R)-8-(dimethylamino)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoazonane-4-carboxamide
CID 75411853
7-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]azepane-2-carboxamide
CID 122149386
N-(4-{[(cyclohexylmethyl)carbamoyl]methyl}-1,3-thiazol-2-yl)-(S)-5-oxo-2-pyrrolidinecarboxamide
CID 42590173
2-(2-acetamidothiazol-4-yl)-N-(cyclohexylmethyl)acetamide
CID 44016029
(4R,8R)-8-(cyclopropylmethylamino)-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoazonane-4-carboxamide
CID 75411855

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide (CID 813243) is N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide is CC[C@H](C)N(CC(=O)Nc1nc(C)cs1)C(=O)C1CCCCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is ITGRZBUMADKQOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-13(3)20(16(22)14-8-6-5-7-9-14)10-15(21)19-17-18-12(2)11-23-17/h11,13-14H,4-10H2,1-3H3,(H,18,19,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide?
N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 337.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 813243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).