4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide

C14H20N2O2S — CID 97317265

IUPAC4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide
SMILESCS[C@@H]1CCC[C@H](NC(=O)c2cc(C(C)=O)c[nH]2)C1
InChIInChI=1S/C14H20N2O2S/c1-9(17)10-6-13(15-8-10)14(18)16-11-4-3-5-12(7-11)19-2/h6,8,11-12,15H,3-5,7H2,1-2H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyRFIQCSFCPNYFAV-NWDGAFQWSA-N
MW280.39 g/mol
LogP2.62
Rot. Bonds4

About 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide (PubChem CID 97317265) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide
PubChem CID97317265
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide
SMILESCS[C@@H]1CCC[C@H](NC(=O)c2cc(C(C)=O)c[nH]2)C1
InChIInChI=1S/C14H20N2O2S/c1-9(17)10-6-13(15-8-10)14(18)16-11-4-3-5-12(7-11)19-2/h6,8,11-12,15H,3-5,7H2,1-2H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyRFIQCSFCPNYFAV-NWDGAFQWSA-N
XLogP2.62
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-(4-hydroxycyclohexyl)-1H-pyrrole-2-carboxamide
CID 43392898
N-[(1S,3S)-3-methylsulfanylcyclohexyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 95770973
4-[(3-methylsulfanylcyclohexyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 114122595
6-amino-N-(3-methylsulfanylcyclohexyl)pyridine-2-carboxamide;hydrochloride
CID 119999169
4-acetyl-1H-pyrrole-2-carbohydrazide
CID 2768115
4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
CID 24616454
4-amino-N-(3-ethylsulfanylcyclopentyl)-1H-pyrrole-2-carboxamide
CID 114122255
4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 103707546
4-acetyl-N-[(2-hydroxycyclohexyl)methyl]-1H-pyrrole-2-carboxamide
CID 64928677
4-amino-1-methyl-N-(3-methylsulfanylcyclohexyl)pyrazole-5-carboxamide
CID 114122196
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-oxocyclobutane-1-carboxamide
CID 97251565
1-amino-N-(3-methylsulfanylcyclohexyl)cyclopentane-1-carboxamide
CID 103797407

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide (CID 97317265) is 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide is CS[C@@H]1CCC[C@H](NC(=O)c2cc(C(C)=O)c[nH]2)C1.
What is the InChIKey of 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide?
The InChIKey is RFIQCSFCPNYFAV-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9(17)10-6-13(15-8-10)14(18)16-11-4-3-5-12(7-11)19-2/h6,8,11-12,15H,3-5,7H2,1-2H3,(H,16,18)/t11-,12+/m0/s1.
What are the key properties of 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide has a molecular weight of 280.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1S,3R)-3-methylsulfanylcyclohexyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97317265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).