N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

C17H24N4O4S — CID 119414624

IUPACN-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCNCC1
InChIInChI=1S/C17H24N4O4S/c1-26-11-6-15(17(23)20-9-3-7-18-8-10-20)19-16(22)13-4-2-5-14(12-13)21(24)25/h2,4-5,12,15,18H,3,6-11H2,1H3,(H,19,22)
InChIKeyIEJAPGTVGNQCRG-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.27
Rot. Bonds7

About N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 119414624) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID119414624
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC NameN-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCNCC1
InChIInChI=1S/C17H24N4O4S/c1-26-11-6-15(17(23)20-9-3-7-18-8-10-20)19-16(22)13-4-2-5-14(12-13)21(24)25/h2,4-5,12,15,18H,3,6-11H2,1H3,(H,19,22)
InChIKeyIEJAPGTVGNQCRG-UHFFFAOYSA-N
XLogP1.27
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-methylsulfanyl-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]-3-nitrobenzamide
CID 55340269
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373277
N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55447119
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119460361
N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 119510334
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 56549091
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 119414624) is N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCCNCC1.
What is the InChIKey of N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is IEJAPGTVGNQCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-26-11-6-15(17(23)20-9-3-7-18-8-10-20)19-16(22)13-4-2-5-14(12-13)21(24)25/h2,4-5,12,15,18H,3,6-11H2,1H3,(H,19,22).
What are the key properties of N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide?
N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 380.47 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 119414624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).