4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide

C17H12FN7OS — CID 16659975

IUPAC4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(-n3cncn3)ncn2)cs1
InChIInChI=1S/C17H12FN7OS/c1-24(16(26)11-2-4-12(18)5-3-11)17-23-14(7-27-17)13-6-15(21-9-20-13)25-10-19-8-22-25/h2-10H,1H3
InChIKeyINROAHVTMPSRNO-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.60
Rot. Bonds4

About 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide

4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16659975) has the molecular formula C17H12FN7OS and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID16659975
Molecular FormulaC17H12FN7OS
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(-n3cncn3)ncn2)cs1
InChIInChI=1S/C17H12FN7OS/c1-24(16(26)11-2-4-12(18)5-3-11)17-23-14(7-27-17)13-6-15(21-9-20-13)25-10-19-8-22-25/h2-10H,1H3
InChIKeyINROAHVTMPSRNO-UHFFFAOYSA-N
XLogP2.60
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-N-methyl-N-[4-[6-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
CID 16660294
4-fluoro-N-methyl-N-[4-(6-pyridin-3-yloxypyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide
CID 16660137
4-fluoro-N-methyl-N-[4-(1,2,4-thiadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 16661886
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-N-methylbenzamide
CID 1176039
4-(2-(18F)fluoroethoxy)-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide
CID 70686553
N-ethyl-2-[(4-fluorobenzoyl)-methylamino]-N-methyl-1,3-thiazole-4-carboxamide
CID 24803039
(2E)-2-ethylidenepyrrolidine;4-fluoro-N-methyl-N-[4-(6-oxo-1H-pyrimidin-4-yl)-1,3-thiazol-2-yl]benzamide
CID 143430762
3,5-difluoro-N,4-dimethyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide;ethane
CID 144719986
[5-[2-[(4-fluorobenzoyl)-methylamino]-1,3-thiazol-4-yl]-1,3,4-thiadiazol-2-yl] N-methylcarbamate
CID 16659653
4-fluoro-N-methyl-N-[4-(2-methylpropylamino)-1,3-thiazol-2-yl]benzamide
CID 24805186
4-fluoro-N-methyl-N-[4-(3-methylbutanoyl)-1,3-thiazol-2-yl]benzamide
CID 24805014
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 857450

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide (CID 16659975) is 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide is CN(C(=O)c1ccc(F)cc1)c1nc(-c2cc(-n3cncn3)ncn2)cs1.
What is the InChIKey of 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is INROAHVTMPSRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN7OS/c1-24(16(26)11-2-4-12(18)5-3-11)17-23-14(7-27-17)13-6-15(21-9-20-13)25-10-19-8-22-25/h2-10H,1H3.
What are the key properties of 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide?
4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 381.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16659975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).