N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C21H19F3N6OS — CID 118392852

IUPACN-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1nc(-c2nc(C)n(C)c2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)cs1
InChIInChI=1S/C21H19F3N6OS/c1-11-25-18(17-10-32-12(2)26-17)19(30(11)4)27-20(31)13-5-6-15(21(22,23)24)14(9-13)16-7-8-29(3)28-16/h5-10H,1-4H3,(H,27,31)
InChIKeySHUHFRBHANTVNS-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.83
Rot. Bonds4

About N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392852) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392852
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC NameN-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1nc(-c2nc(C)n(C)c2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)cs1
InChIInChI=1S/C21H19F3N6OS/c1-11-25-18(17-10-32-12(2)26-17)19(30(11)4)27-20(31)13-5-6-15(21(22,23)24)14(9-13)16-7-8-29(3)28-16/h5-10H,1-4H3,(H,27,31)
InChIKeySHUHFRBHANTVNS-UHFFFAOYSA-N
XLogP4.83
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392852) is N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1nc(-c2nc(C)n(C)c2NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)cs1.
What is the InChIKey of N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is SHUHFRBHANTVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-11-25-18(17-10-32-12(2)26-17)19(30(11)4)27-20(31)13-5-6-15(21(22,23)24)14(9-13)16-7-8-29(3)28-16/h5-10H,1-4H3,(H,27,31).
What are the key properties of N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 460.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethyl-5-(2-methyl-1,3-thiazol-4-yl)imidazol-4-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).