4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide

C16H20N4O3S — CID 133406230

IUPAC4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1nc(CNc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C16H20N4O3S/c1-9(2)18-16(21)12-5-6-13(15(7-12)20(22)23)17-8-14-10(3)24-11(4)19-14/h5-7,9,17H,8H2,1-4H3,(H,18,21)
InChIKeyXCOXQZMFGYCMLN-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.42
Rot. Bonds6

About 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide

4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133406230) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133406230
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1nc(CNc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C16H20N4O3S/c1-9(2)18-16(21)12-5-6-13(15(7-12)20(22)23)17-8-14-10(3)24-11(4)19-14/h5-7,9,17H,8H2,1-4H3,(H,18,21)
InChIKeyXCOXQZMFGYCMLN-UHFFFAOYSA-N
XLogP3.42
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.42
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-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406249
4-(imidazo[1,2-a]pyridin-2-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 17407046
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133406273
N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406251
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309800
methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide (CID 133406230) is 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide is Cc1nc(CNc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])c(C)s1.
What is the InChIKey of 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is XCOXQZMFGYCMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9(2)18-16(21)12-5-6-13(15(7-12)20(22)23)17-8-14-10(3)24-11(4)19-14/h5-7,9,17H,8H2,1-4H3,(H,18,21).
What are the key properties of 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 348.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133406230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).