N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine

C25H31Cl2N3S — CID 12947037

IUPACN-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C25H31Cl2N3S/c1-3-5-13-30(14-6-4-2)15-16-31-24-18-28-25(20-9-7-8-10-22(20)27)21-17-19(26)11-12-23(21)29-24/h7-12,17H,3-6,13-16,18H2,1-2H3
InChIKeyUYXGFVCZUIYSJZ-UHFFFAOYSA-N
MW476.52 g/mol
LogP7.51
Rot. Bonds10

About N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine

N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine (PubChem CID 12947037) has the molecular formula C25H31Cl2N3S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine
PubChem CID12947037
Molecular FormulaC25H31Cl2N3S
Molecular Weight476.52 g/mol
Exact Mass475.16
IUPAC NameN-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C25H31Cl2N3S/c1-3-5-13-30(14-6-4-2)15-16-31-24-18-28-25(20-9-7-8-10-22(20)27)21-17-19(26)11-12-23(21)29-24/h7-12,17H,3-6,13-16,18H2,1-2H3
InChIKeyUYXGFVCZUIYSJZ-UHFFFAOYSA-N
XLogP7.51
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine (CID 12947037) is N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine is CCCCN(CCCC)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine?
The InChIKey is UYXGFVCZUIYSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3S/c1-3-5-13-30(14-6-4-2)15-16-31-24-18-28-25(20-9-7-8-10-22(20)27)21-17-19(26)11-12-23(21)29-24/h7-12,17H,3-6,13-16,18H2,1-2H3.
What are the key properties of N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine?
N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine has a molecular weight of 476.52 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]ethyl]butan-1-amine is sourced from PubChem (CID 12947037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).