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

C13H17Cl3N2OS — CID 119415878

IUPAC1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1cc(C(=O)N2CCCNCC2)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H16Cl2N2OS.ClH/c1-19-12-7-9(10(14)8-11(12)15)13(18)17-5-2-3-16-4-6-17;/h7-8,16H,2-6H2,1H3;1H
InChIKeyFWSXUQSVXAYVTI-UHFFFAOYSA-N
MW355.72 g/mol
LogP3.57
Rot. Bonds2

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

1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride (PubChem CID 119415878) has the molecular formula C13H17Cl3N2OS and a molecular weight of 355.72 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
PubChem CID119415878
Molecular FormulaC13H17Cl3N2OS
Molecular Weight355.72 g/mol
Exact Mass354.01
IUPAC Name1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1cc(C(=O)N2CCCNCC2)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H16Cl2N2OS.ClH/c1-19-12-7-9(10(14)8-11(12)15)13(18)17-5-2-3-16-4-6-17;/h7-8,16H,2-6H2,1H3;1H
InChIKeyFWSXUQSVXAYVTI-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119378938
(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561393
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952825
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
CID 119415161
(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone
CID 177216779
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
N-(2-aminoethyl)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)piperidine-3-carboxamide
CID 119480469
1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
CID 119414366
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride (CID 119415878) is 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride is CSc1cc(C(=O)N2CCCNCC2)c(Cl)cc1Cl.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is FWSXUQSVXAYVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS.ClH/c1-19-12-7-9(10(14)8-11(12)15)13(18)17-5-2-3-16-4-6-17;/h7-8,16H,2-6H2,1H3;1H.
What are the key properties of 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 355.72 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119415878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).