N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide

C24H18FN5OS — CID 43967528

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)cnn1-c1ccccc1
InChIInChI=1S/C24H18FN5OS/c1-16-19(14-27-30(16)18-8-3-2-4-9-18)23(31)29(15-17-7-6-12-26-13-17)24-28-22-20(25)10-5-11-21(22)32-24/h2-14H,15H2,1H3
InChIKeyXRGWOROHGLMZID-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.17
Rot. Bonds5

About N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 43967528) has the molecular formula C24H18FN5OS and a molecular weight of 443.51 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
PubChem CID43967528
Molecular FormulaC24H18FN5OS
Molecular Weight443.51 g/mol
Exact Mass443.12
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)cnn1-c1ccccc1
InChIInChI=1S/C24H18FN5OS/c1-16-19(14-27-30(16)18-8-3-2-4-9-18)23(31)29(15-17-7-6-12-26-13-17)24-28-22-20(25)10-5-11-21(22)32-24/h2-14H,15H2,1H3
InChIKeyXRGWOROHGLMZID-UHFFFAOYSA-N
XLogP5.17
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 7163152
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(1H-pyrazol-1-yl)benzamide
CID 118034890
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(1H-pyrazol-1-yl)benzamide
CID 118025684
US9790220, Example 10
CID 126666451
N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
CID 155527522
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 2486876
N-(4,6-difluorobenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 16032522
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-5-yl]pyrazole-5-carboxamide
CID 165415088
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-pyridylmethyl)acetamide
CID 16032506
N-(1,3-benzothiazol-2-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 16390934
N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 18205340
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 155527836

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (CID 43967528) is N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is Cc1c(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)cnn1-c1ccccc1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is XRGWOROHGLMZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5OS/c1-16-19(14-27-30(16)18-8-3-2-4-9-18)23(31)29(15-17-7-6-12-26-13-17)24-28-22-20(25)10-5-11-21(22)32-24/h2-14H,15H2,1H3.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 43967528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).