1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one

C20H19N5O2S — CID 2998970

IUPAC1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
SMILESO=C(c1ccccc1)N1CCCCC(Sc2nnnn2-c2ccccc2)C1=O
InChIInChI=1S/C20H19N5O2S/c26-18(15-9-3-1-4-10-15)24-14-8-7-13-17(19(24)27)28-20-21-22-23-25(20)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2
InChIKeyDZSLJHGJQVCXSK-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.98
Rot. Bonds4

About 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one

1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one (PubChem CID 2998970) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one.

Molecular Properties

Compound Name1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
PubChem CID2998970
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
SMILESO=C(c1ccccc1)N1CCCCC(Sc2nnnn2-c2ccccc2)C1=O
InChIInChI=1S/C20H19N5O2S/c26-18(15-9-3-1-4-10-15)24-14-8-7-13-17(19(24)27)28-20-21-22-23-25(20)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2
InChIKeyDZSLJHGJQVCXSK-UHFFFAOYSA-N
XLogP2.98
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
1H-Isoindole-1,3(2H)-dione, 2-[[(1-phenyl-1H-tetrazol-5-yl)thio]methyl]-
CID 797479
2-{4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 2383570
4-(5-Phenylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzamide
CID 1071312
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 644826
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 646014
2-[1-(3-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 649899
4-[5-[(4-Fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 661053
1-(4-fluorobenzoyl)-3-[(1-phenyl-1H-tetrazol-5-yl)thio]-2-azepanone
CID 2909103

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The IUPAC name of 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one (CID 2998970) is 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one.
What is the SMILES notation for 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The canonical SMILES for 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one is O=C(c1ccccc1)N1CCCCC(Sc2nnnn2-c2ccccc2)C1=O.
What is the InChIKey of 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The InChIKey is DZSLJHGJQVCXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c26-18(15-9-3-1-4-10-15)24-14-8-7-13-17(19(24)27)28-20-21-22-23-25(20)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2.
What are the key properties of 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one has a molecular weight of 393.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one is sourced from PubChem (CID 2998970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).