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

C24H29N3O2S — CID 126696191

IUPAC2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(C)=O)c3)cc2N=C(N)C1
InChIInChI=1S/C24H29N3O2S/c1-4-11-27(12-5-2)24(28)20-13-19-10-9-18(15-22(19)26-23(25)16-20)17-7-6-8-21(14-17)30(3)29/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H2,25,26)
InChIKeyQNSRKNHECRRWIW-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.52
Rot. Bonds7

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

2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 126696191) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID126696191
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(C)=O)c3)cc2N=C(N)C1
InChIInChI=1S/C24H29N3O2S/c1-4-11-27(12-5-2)24(28)20-13-19-10-9-18(15-22(19)26-23(25)16-20)17-7-6-8-21(14-17)30(3)29/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H2,25,26)
InChIKeyQNSRKNHECRRWIW-UHFFFAOYSA-N
XLogP4.52
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
CID 155406701
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-amino-8-[3-(3-hydroxyazetidin-1-yl)sulfonylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 121429538
2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 137426845
2-amino-8-(2-ethyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463984
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943618
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 126696191) is 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(C)=O)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is QNSRKNHECRRWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-4-11-27(12-5-2)24(28)20-13-19-10-9-18(15-22(19)26-23(25)16-20)17-7-6-8-21(14-17)30(3)29/h6-10,13-15H,4-5,11-12,16H2,1-3H3,(H2,25,26).
What are the key properties of 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 126696191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).