(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

C13H18Cl2N2OS — CID 119417080

IUPAC(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCSc1ccc(Cl)c(C(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C13H17ClN2OS.ClH/c1-18-10-3-4-12(14)11(9-10)13(17)16-7-2-5-15-6-8-16;/h3-4,9,15H,2,5-8H2,1H3;1H
InChIKeyIKQUNTFBGLRIBY-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.92
Rot. Bonds2

About (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119417080) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119417080
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCSc1ccc(Cl)c(C(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C13H17ClN2OS.ClH/c1-18-10-3-4-12(14)11(9-10)13(17)16-7-2-5-15-6-8-16;/h3-4,9,15H,2,5-8H2,1H3;1H
InChIKeyIKQUNTFBGLRIBY-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119415878
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
(2-chloro-5-methylsulfanylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78776798
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143
(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione
CID 66083196
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819
N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
CID 119415161
(2-chloro-5-methylsulfanylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 47004692
(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 112765531

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119417080) is (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is CSc1ccc(Cl)c(C(=O)N2CCCNCC2)c1.Cl.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is IKQUNTFBGLRIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS.ClH/c1-18-10-3-4-12(14)11(9-10)13(17)16-7-2-5-15-6-8-16;/h3-4,9,15H,2,5-8H2,1H3;1H.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 321.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119417080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).