2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C25H31N3OS — CID 126712959

IUPAC2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(SCC)cc3)cc2N=C(N)C1
InChIInChI=1S/C25H31N3OS/c1-4-13-28(14-5-2)25(29)21-15-20-8-7-19(16-23(20)27-24(26)17-21)18-9-11-22(12-10-18)30-6-3/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H2,26,27)
InChIKeyZYPPQDSYNKHWLQ-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.89
Rot. Bonds8

About 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 126712959) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID126712959
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(SCC)cc3)cc2N=C(N)C1
InChIInChI=1S/C25H31N3OS/c1-4-13-28(14-5-2)25(29)21-15-20-8-7-19(16-23(20)27-24(26)17-21)18-9-11-22(12-10-18)30-6-3/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H2,26,27)
InChIKeyZYPPQDSYNKHWLQ-UHFFFAOYSA-N
XLogP5.89
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 126712959) is 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(SCC)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is ZYPPQDSYNKHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-4-13-28(14-5-2)25(29)21-15-20-8-7-19(16-23(20)27-24(26)17-21)18-9-11-22(12-10-18)30-6-3/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H2,26,27).
What are the key properties of 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 126712959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).