2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide

C21H24ClN3O2S — CID 154834833

IUPAC2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
SMILESCc1c(Cl)cccc1N1CCCN(C(=O)c2ccccc2SCC(N)=O)CC1
InChIInChI=1S/C21H24ClN3O2S/c1-15-17(22)7-4-8-18(15)24-10-5-11-25(13-12-24)21(27)16-6-2-3-9-19(16)28-14-20(23)26/h2-4,6-9H,5,10-14H2,1H3,(H2,23,26)
InChIKeyLTTUORMBROJGQX-UHFFFAOYSA-N
MW417.96 g/mol
LogP3.58
Rot. Bonds5

About 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide

2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide (PubChem CID 154834833) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
PubChem CID154834833
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
SMILESCc1c(Cl)cccc1N1CCCN(C(=O)c2ccccc2SCC(N)=O)CC1
InChIInChI=1S/C21H24ClN3O2S/c1-15-17(22)7-4-8-18(15)24-10-5-11-25(13-12-24)21(27)16-6-2-3-9-19(16)28-14-20(23)26/h2-4,6-9H,5,10-14H2,1H3,(H2,23,26)
InChIKeyLTTUORMBROJGQX-UHFFFAOYSA-N
XLogP3.58
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 9153194
2-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 60556704
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 4631912
methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55532998
ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 42925972
2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 112791474
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113076702
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
4-[2-chloro-3-(piperidine-1-carbonyl)phenyl]-1,4-diazepane-1-carbonyl chloride
CID 135342163

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide (CID 154834833) is 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide is Cc1c(Cl)cccc1N1CCCN(C(=O)c2ccccc2SCC(N)=O)CC1.
What is the InChIKey of 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide?
The InChIKey is LTTUORMBROJGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-15-17(22)7-4-8-18(15)24-10-5-11-25(13-12-24)21(27)16-6-2-3-9-19(16)28-14-20(23)26/h2-4,6-9H,5,10-14H2,1H3,(H2,23,26).
What are the key properties of 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide?
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide has a molecular weight of 417.96 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 154834833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).