1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide

C21H29FN2O3S — CID 55983329

IUPAC1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)CSc2ccc(C(C)=O)cc2F)CCCCC1
InChIInChI=1S/C21H29FN2O3S/c1-4-24(5-2)20(27)21(11-7-6-8-12-21)23-19(26)14-28-18-10-9-16(15(3)25)13-17(18)22/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,23,26)
InChIKeyPXYYYHRFYCYMGW-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.81
Rot. Bonds8

About 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide

1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide (PubChem CID 55983329) has the molecular formula C21H29FN2O3S and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide
PubChem CID55983329
Molecular FormulaC21H29FN2O3S
Molecular Weight408.54 g/mol
Exact Mass408.19
IUPAC Name1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)CSc2ccc(C(C)=O)cc2F)CCCCC1
InChIInChI=1S/C21H29FN2O3S/c1-4-24(5-2)20(27)21(11-7-6-8-12-21)23-19(26)14-28-18-10-9-16(15(3)25)13-17(18)22/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,23,26)
InChIKeyPXYYYHRFYCYMGW-UHFFFAOYSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetyl-2-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 51149797
N,N-diethyl-1-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]cyclohexane-1-carboxamide
CID 55983584
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-benzylacetamide
CID 35432170
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 31504385
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 31504901
4-bromo-N-[1-(diethylcarbamoyl)cyclohexyl]-3,5-dimethoxybenzamide
CID 55982692
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(2-ethyl-1-thiophen-2-ylbutyl)acetamide
CID 55904162
1-[(2-aminoacetyl)amino]-N,N-diethylcyclohexane-1-carboxamide;hydrochloride
CID 119300648
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(3,4-difluorophenyl)-N-ethylacetamide
CID 55593369
1-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 55982309
N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide
CID 55980445
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 55921180

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide (CID 55983329) is 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide is CCN(CC)C(=O)C1(NC(=O)CSc2ccc(C(C)=O)cc2F)CCCCC1.
What is the InChIKey of 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
The InChIKey is PXYYYHRFYCYMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3S/c1-4-24(5-2)20(27)21(11-7-6-8-12-21)23-19(26)14-28-18-10-9-16(15(3)25)13-17(18)22/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,23,26).
What are the key properties of 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide?
1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-N,N-diethylcyclohexane-1-carboxamide is sourced from PubChem (CID 55983329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).