N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C17H24ClNO3S — CID 171432840

IUPACN-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CCC(C(C)C)C(O)(C(=O)NCC(=O)c2sccc2Cl)C1
InChIInChI=1S/C17H24ClNO3S/c1-10(2)12-5-4-11(3)8-17(12,22)16(21)19-9-14(20)15-13(18)6-7-23-15/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,19,21)
InChIKeyUMWSPYAGDUDRQP-UHFFFAOYSA-N
MW357.90 g/mol
LogP3.52
Rot. Bonds5

About N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 171432840) has the molecular formula C17H24ClNO3S and a molecular weight of 357.90 g/mol. Its IUPAC name is N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID171432840
Molecular FormulaC17H24ClNO3S
Molecular Weight357.90 g/mol
Exact Mass357.12
IUPAC NameN-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CCC(C(C)C)C(O)(C(=O)NCC(=O)c2sccc2Cl)C1
InChIInChI=1S/C17H24ClNO3S/c1-10(2)12-5-4-11(3)8-17(12,22)16(21)19-9-14(20)15-13(18)6-7-23-15/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,19,21)
InChIKeyUMWSPYAGDUDRQP-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.90
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164537854
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432804
N-ethyl-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163406245
1-hydroxy-N-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491842
(1R)-1-hydroxy-5-methyl-2-propan-2-yl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 175491805
1-hydroxy-5-methyl-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohexane-1-carboxamide
CID 175745100
(1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491862
1-(3-chlorothiophen-2-yl)-2-(cyclopropylmethylamino)ethanone
CID 107361387
3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
CID 164537979
2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
CID 164537984
3-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 80642461
2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
CID 174225856

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 171432840) is N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC1CCC(C(C)C)C(O)(C(=O)NCC(=O)c2sccc2Cl)C1.
What is the InChIKey of N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is UMWSPYAGDUDRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3S/c1-10(2)12-5-4-11(3)8-17(12,22)16(21)19-9-14(20)15-13(18)6-7-23-15/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,19,21).
What are the key properties of N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 357.90 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 171432840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).