2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide

C27H32FN3O3S — CID 17446727

IUPAC2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1ccccc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C27H32FN3O3S/c28-21-9-11-22(12-10-21)29-25(32)19-35-24-8-4-3-7-23(24)27(34)31-17-13-20(14-18-31)26(33)30-15-5-1-2-6-16-30/h3-4,7-12,20H,1-2,5-6,13-19H2,(H,29,32)
InChIKeyHAEWIMNAJDDINS-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.81
Rot. Bonds6

About 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 17446727) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID17446727
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC Name2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1ccccc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C27H32FN3O3S/c28-21-9-11-22(12-10-21)29-25(32)19-35-24-8-4-3-7-23(24)27(34)31-17-13-20(14-18-31)26(33)30-15-5-1-2-6-16-30/h3-4,7-12,20H,1-2,5-6,13-19H2,(H,29,32)
InChIKeyHAEWIMNAJDDINS-UHFFFAOYSA-N
XLogP4.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 17488278
2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119374480
methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42966920
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
(5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione
CID 40927570
1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119355001
N-(4-fluorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841618
N-(4-fluorophenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902462
1-(2-aminobenzoyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 119945231
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 17446727) is 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide is O=C(CSc1ccccc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is HAEWIMNAJDDINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c28-21-9-11-22(12-10-21)29-25(32)19-35-24-8-4-3-7-23(24)27(34)31-17-13-20(14-18-31)26(33)30-15-5-1-2-6-16-30/h3-4,7-12,20H,1-2,5-6,13-19H2,(H,29,32).
What are the key properties of 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 497.64 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 17446727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).