1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one

C21H20ClN5O3S — CID 16536101

IUPAC1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
SMILESCOc1ccccc1-n1nnnc1SC1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H20ClN5O3S/c1-30-17-7-3-2-6-16(17)27-21(23-24-25-27)31-18-8-4-5-13-26(20(18)29)19(28)14-9-11-15(22)12-10-14/h2-3,6-7,9-12,18H,4-5,8,13H2,1H3
InChIKeyPQKZJAGYQRQEAF-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.64
Rot. Bonds5

About 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one

1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one (PubChem CID 16536101) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
PubChem CID16536101
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
SMILESCOc1ccccc1-n1nnnc1SC1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H20ClN5O3S/c1-30-17-7-3-2-6-16(17)27-21(23-24-25-27)31-18-8-4-5-13-26(20(18)29)19(28)14-9-11-15(22)12-10-14/h2-3,6-7,9-12,18H,4-5,8,13H2,1H3
InChIKeyPQKZJAGYQRQEAF-UHFFFAOYSA-N
XLogP3.64
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
CID 2312396
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3537880
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-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 41146670
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 16560324
(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16513847
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
CID 7777433

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one?
The IUPAC name of 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one (CID 16536101) is 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one.
What is the SMILES notation for 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one?
The canonical SMILES for 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one is COc1ccccc1-n1nnnc1SC1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one?
The InChIKey is PQKZJAGYQRQEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-30-17-7-3-2-6-16(17)27-21(23-24-25-27)31-18-8-4-5-13-26(20(18)29)19(28)14-9-11-15(22)12-10-14/h2-3,6-7,9-12,18H,4-5,8,13H2,1H3.
What are the key properties of 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one?
1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one has a molecular weight of 457.94 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one is sourced from PubChem (CID 16536101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).