2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide

C18H26N2O2S — CID 7779316

IUPAC2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C18H26N2O2S/c1-14(2)19-17(21)13-23-16-10-6-5-9-15(16)18(22)20-11-7-3-4-8-12-20/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,19,21)
InChIKeyBTWGNOPCERSKCV-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.32
Rot. Bonds5

About 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide

2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 7779316) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
PubChem CID7779316
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C18H26N2O2S/c1-14(2)19-17(21)13-23-16-10-6-5-9-15(16)18(22)20-11-7-3-4-8-12-20/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,19,21)
InChIKeyBTWGNOPCERSKCV-UHFFFAOYSA-N
XLogP3.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119355001
N-propan-2-yl-2-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 7974875
2-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide
CID 119622094
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 120655618
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
2-[4-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460390
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 22110859
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428
2-[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 17446727
2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238211

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide (CID 7779316) is 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is BTWGNOPCERSKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-14(2)19-17(21)13-23-16-10-6-5-9-15(16)18(22)20-11-7-3-4-8-12-20/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,19,21).
What are the key properties of 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide?
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 334.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 7779316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).