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

C20H19N5O2S — CID 2312396

IUPAC(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
SMILESO=C(c1ccccc1)N1CCCC[C@H](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/t17-/m0/s1
InChIKeyDZSLJHGJQVCXSK-KRWDZBQOSA-N
MW393.47 g/mol
LogP2.98
Rot. Bonds4

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

(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one (PubChem CID 2312396) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one.

Molecular Properties

Compound Name(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
PubChem CID2312396
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
SMILESO=C(c1ccccc1)N1CCCC[C@H](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/t17-/m0/s1
InChIKeyDZSLJHGJQVCXSK-KRWDZBQOSA-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-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 16536101
2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
CID 4825695
(3S)-1-benzoyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)azepan-2-one
CID 2312369
(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one
CID 124743886
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
CID 51601928
2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid
CID 80996667
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate
CID 22964966
phenyl-[(2S)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95332947

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The IUPAC name of (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one (CID 2312396) is (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one.
What is the SMILES notation for (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The canonical SMILES for (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one is O=C(c1ccccc1)N1CCCC[C@H](Sc2nnnn2-c2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
The InChIKey is DZSLJHGJQVCXSK-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one?
(3S)-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 (3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one is sourced from PubChem (CID 2312396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).