7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine

C22H23Cl2N3S — CID 12947043

IUPAC7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCC(SCCN1CCCCC1)=N2
InChIInChI=1S/C22H23Cl2N3S/c23-16-8-9-20-18(14-16)22(17-6-2-3-7-19(17)24)25-15-21(26-20)28-13-12-27-10-4-1-5-11-27/h2-3,6-9,14H,1,4-5,10-13,15H2
InChIKeyHOGVDODTPAJDHO-UHFFFAOYSA-N
MW432.42 g/mol
LogP6.09
Rot. Bonds4

About 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine

7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine (PubChem CID 12947043) has the molecular formula C22H23Cl2N3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine
PubChem CID12947043
Molecular FormulaC22H23Cl2N3S
Molecular Weight432.42 g/mol
Exact Mass431.10
IUPAC Name7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCC(SCCN1CCCCC1)=N2
InChIInChI=1S/C22H23Cl2N3S/c23-16-8-9-20-18(14-16)22(17-6-2-3-7-19(17)24)25-15-21(26-20)28-13-12-27-10-4-1-5-11-27/h2-3,6-9,14H,1,4-5,10-13,15H2
InChIKeyHOGVDODTPAJDHO-UHFFFAOYSA-N
XLogP6.09
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 12947075
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine
CID 54486573
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
8-chloro-6-(2-chlorophenyl)-2-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-1-one
CID 13280955
5-(2-bromophenyl)-7-chloro-3H-1,4-benzodiazepin-2-amine
CID 15079733
methyl 2-[[5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-pyrrolidin-1-ylbutanoate
CID 54198908
8-chloro-1-[[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyldisulfanyl]methyl]-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 15573094
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-pyrido[3,2-e][1,4]diazepine
CID 110181326
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
2-chloro-6-(2-piperidin-1-ylethylsulfanyl)pyridine
CID 51057856

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine (CID 12947043) is 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine is Clc1ccc2c(c1)C(c1ccccc1Cl)=NCC(SCCN1CCCCC1)=N2.
What is the InChIKey of 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine?
The InChIKey is HOGVDODTPAJDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3S/c23-16-8-9-20-18(14-16)22(17-6-2-3-7-19(17)24)25-15-21(26-20)28-13-12-27-10-4-1-5-11-27/h2-3,6-9,14H,1,4-5,10-13,15H2.
What are the key properties of 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine?
7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine has a molecular weight of 432.42 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-chlorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-3H-1,4-benzodiazepine is sourced from PubChem (CID 12947043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).