N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide

C14H17N5O4S — CID 156524612

IUPACN-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide
SMILESCN1CNC([N+](=O)[O-])=C1Sc1ccccc1C(=O)NCCC(N)=O
InChIInChI=1S/C14H17N5O4S/c1-18-8-17-12(19(22)23)14(18)24-10-5-3-2-4-9(10)13(21)16-7-6-11(15)20/h2-5,17H,6-8H2,1H3,(H2,15,20)(H,16,21)
InChIKeyMVWPUDGTRRNIQY-UHFFFAOYSA-N
MW351.39 g/mol
LogP0.28
Rot. Bonds7

About N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide

N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide (PubChem CID 156524612) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide
PubChem CID156524612
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC NameN-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide
SMILESCN1CNC([N+](=O)[O-])=C1Sc1ccccc1C(=O)NCCC(N)=O
InChIInChI=1S/C14H17N5O4S/c1-18-8-17-12(19(22)23)14(18)24-10-5-3-2-4-9(10)13(21)16-7-6-11(15)20/h2-5,17H,6-8H2,1H3,(H2,15,20)(H,16,21)
InChIKeyMVWPUDGTRRNIQY-UHFFFAOYSA-N
XLogP0.28
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-amino-3-oxopropyl)-2-benzylsulfanylbenzamide
CID 46897925
N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide
CID 75503685
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate;S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-propylcarbamothioate
CID 157453497
N-(4-amino-4-oxobutyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549371
N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 56573342
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] heptanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-nitrobenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] octanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-phenoxyethanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] pyridine-4-carbothioate
CID 159687054
N-(4-amino-4-oxobutyl)-2-(propan-2-ylamino)benzamide
CID 63107810
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
5-amino-N-(3-amino-3-oxopropyl)-1-methylpyrazole-4-carboxamide
CID 115330437
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 94115261
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-(2-tert-butylsulfanylethyl)-2-methylsulfanylbenzamide
CID 2224882

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide (CID 156524612) is N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide is CN1CNC([N+](=O)[O-])=C1Sc1ccccc1C(=O)NCCC(N)=O.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide?
The InChIKey is MVWPUDGTRRNIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-18-8-17-12(19(22)23)14(18)24-10-5-3-2-4-9(10)13(21)16-7-6-11(15)20/h2-5,17H,6-8H2,1H3,(H2,15,20)(H,16,21).
What are the key properties of N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide?
N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide has a molecular weight of 351.39 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[(3-methyl-5-nitro-1,2-dihydroimidazol-4-yl)sulfanyl]benzamide is sourced from PubChem (CID 156524612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).