(2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide

C17H24N2O2S — CID 125129942

IUPAC(2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide
SMILESCCCCS[C@@H](C)C(=O)Nc1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C17H24N2O2S/c1-3-4-10-22-12(2)17(21)18-14-8-9-15-13(11-14)6-5-7-16(20)19-15/h8-9,11-12H,3-7,10H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyPUDFHDBVVPEBEP-LBPRGKRZSA-N
MW320.46 g/mol
LogP3.82
Rot. Bonds6

About (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide

(2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide (PubChem CID 125129942) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide
PubChem CID125129942
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide
SMILESCCCCS[C@@H](C)C(=O)Nc1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C17H24N2O2S/c1-3-4-10-22-12(2)17(21)18-14-8-9-15-13(11-14)6-5-7-16(20)19-15/h8-9,11-12H,3-7,10H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyPUDFHDBVVPEBEP-LBPRGKRZSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]propanamide
CID 51089323
2-bromo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanamide
CID 107903528
4-amino-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)butanamide
CID 119318721
4-amino-2-methyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butanamide
CID 80542372
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8939069
7-amino-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)heptanamide
CID 119775274
7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid
CID 122079384
(2R)-2-amino-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide
CID 119281522
4-(methoxymethyl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)piperidine-4-carboxamide;hydrochloride
CID 120631048
(2R)-2-amino-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide;hydrochloride
CID 119281521
3-amino-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butanamide
CID 60837196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide?
The IUPAC name of (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide (CID 125129942) is (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide.
What is the SMILES notation for (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide?
The canonical SMILES for (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide is CCCCS[C@@H](C)C(=O)Nc1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide?
The InChIKey is PUDFHDBVVPEBEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-4-10-22-12(2)17(21)18-14-8-9-15-13(11-14)6-5-7-16(20)19-15/h8-9,11-12H,3-7,10H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide?
(2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide has a molecular weight of 320.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide is sourced from PubChem (CID 125129942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).