N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide

C13H14N4O3S — CID 99802720

IUPACN-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide
SMILESCNC(=O)c1ccc(N[C@@H](C)c2cncs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3S/c1-8(12-6-15-7-21-12)16-10-4-3-9(13(18)14-2)5-11(10)17(19)20/h3-8,16H,1-2H3,(H,14,18)/t8-/m0/s1
InChIKeyFMAQAZNXZZTEFC-QMMMGPOBSA-N
MW306.35 g/mol
LogP2.58
Rot. Bonds5

About N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide

N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide (PubChem CID 99802720) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide
PubChem CID99802720
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide
SMILESCNC(=O)c1ccc(N[C@@H](C)c2cncs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O3S/c1-8(12-6-15-7-21-12)16-10-4-3-9(13(18)14-2)5-11(10)17(19)20/h3-8,16H,1-2H3,(H,14,18)/t8-/m0/s1
InChIKeyFMAQAZNXZZTEFC-QMMMGPOBSA-N
XLogP2.58
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.58
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

4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide
CID 133287460
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide
CID 133365406
4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide
CID 166243705
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide (CID 99802720) is N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide is CNC(=O)c1ccc(N[C@@H](C)c2cncs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide?
The InChIKey is FMAQAZNXZZTEFC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8(12-6-15-7-21-12)16-10-4-3-9(13(18)14-2)5-11(10)17(19)20/h3-8,16H,1-2H3,(H,14,18)/t8-/m0/s1.
What are the key properties of N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide?
N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide has a molecular weight of 306.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide is sourced from PubChem (CID 99802720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).