N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H16F3N3O5S2 — CID 70695112

IUPACN-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIInChI=1S/C20H16F3N3O5S2/c1-25(11-12-6-4-3-5-7-12)19(27)16-17(20(21,22)23)24-18(32-16)13-8-9-15(33(2,30)31)14(10-13)26(28)29/h3-10H,11H2,1-2H3
InChIKeyOAFVIBMMYOJKFW-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.41
Rot. Bonds6

About N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 70695112) has the molecular formula C20H16F3N3O5S2 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID70695112
Molecular FormulaC20H16F3N3O5S2
Molecular Weight499.49 g/mol
Exact Mass499.05
IUPAC NameN-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIInChI=1S/C20H16F3N3O5S2/c1-25(11-12-6-4-3-5-7-12)19(27)16-17(20(21,22)23)24-18(32-16)13-8-9-15(33(2,30)31)14(10-13)26(28)29/h3-10H,11H2,1-2H3
InChIKeyOAFVIBMMYOJKFW-UHFFFAOYSA-N
XLogP4.41
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 70695112) is N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CN(Cc1ccccc1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F.
What is the InChIKey of N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is OAFVIBMMYOJKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S2/c1-25(11-12-6-4-3-5-7-12)19(27)16-17(20(21,22)23)24-18(32-16)13-8-9-15(33(2,30)31)14(10-13)26(28)29/h3-10H,11H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70695112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).