4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide

C16H26N2O3S — CID 90900036

IUPAC4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide
SMILESCCSc1cc(O)n(C(C)C2CCC(C(=O)NC)CC2)c1O
InChIInChI=1S/C16H26N2O3S/c1-4-22-13-9-14(19)18(16(13)21)10(2)11-5-7-12(8-6-11)15(20)17-3/h9-12,19,21H,4-8H2,1-3H3,(H,17,20)
InChIKeyPPPCTOZOMXJYST-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.12
Rot. Bonds5

About 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide

4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 90900036) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID90900036
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide
SMILESCCSc1cc(O)n(C(C)C2CCC(C(=O)NC)CC2)c1O
InChIInChI=1S/C16H26N2O3S/c1-4-22-13-9-14(19)18(16(13)21)10(2)11-5-7-12(8-6-11)15(20)17-3/h9-12,19,21H,4-8H2,1-3H3,(H,17,20)
InChIKeyPPPCTOZOMXJYST-UHFFFAOYSA-N
XLogP3.12
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[4-[[2,5-Dihydroxy-3-(2-hydroxyethylsulfanyl)pyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 53770927
N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54077466
6-[[4-[[3-(2-Carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54419810
6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54435875
5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
CID 90735280
N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 90751449
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702
4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 90875631
N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 90942628

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide (CID 90900036) is 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide is CCSc1cc(O)n(C(C)C2CCC(C(=O)NC)CC2)c1O.
What is the InChIKey of 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is PPPCTOZOMXJYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-4-22-13-9-14(19)18(16(13)21)10(2)11-5-7-12(8-6-11)15(20)17-3/h9-12,19,21H,4-8H2,1-3H3,(H,17,20).
What are the key properties of 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide?
4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 326.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 90900036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).