2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide

C23H28N4OS — CID 155406701

IUPAC2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCCN)C(=O)C1=Cc2ccc(-c3cccc(S)c3)cc2N=C(N)C1
InChIInChI=1S/C23H28N4OS/c1-2-10-27(11-4-9-24)23(28)19-12-18-8-7-17(14-21(18)26-22(25)15-19)16-5-3-6-20(29)13-16/h3,5-8,12-14,29H,2,4,9-11,15,24H2,1H3,(H2,25,26)
InChIKeyQHHHLHWCEJCBNS-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.01
Rot. Bonds7

About 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide

2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide (PubChem CID 155406701) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
PubChem CID155406701
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCCN)C(=O)C1=Cc2ccc(-c3cccc(S)c3)cc2N=C(N)C1
InChIInChI=1S/C23H28N4OS/c1-2-10-27(11-4-9-24)23(28)19-12-18-8-7-17(14-21(18)26-22(25)15-19)16-5-3-6-20(29)13-16/h3,5-8,12-14,29H,2,4,9-11,15,24H2,1H3,(H2,25,26)
InChIKeyQHHHLHWCEJCBNS-UHFFFAOYSA-N
XLogP4.01
TPSA84.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
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
3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid
CID 174186549
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943618

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide (CID 155406701) is 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide is CCCN(CCCN)C(=O)C1=Cc2ccc(-c3cccc(S)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide?
The InChIKey is QHHHLHWCEJCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-2-10-27(11-4-9-24)23(28)19-12-18-8-7-17(14-21(18)26-22(25)15-19)16-5-3-6-20(29)13-16/h3,5-8,12-14,29H,2,4,9-11,15,24H2,1H3,(H2,25,26).
What are the key properties of 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide?
2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 155406701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).