N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide

C20H17FN4O3S2 — CID 30868567

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)c1
InChIInChI=1S/C20H17FN4O3S2/c1-30(27,28)15-6-2-5-14(13-15)19(26)25(12-11-24-10-4-9-22-24)20-23-18-16(21)7-3-8-17(18)29-20/h2-10,13H,11-12H2,1H3
InChIKeyXDNLECVTAQORGA-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.38
Rot. Bonds6

About N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30868567) has the molecular formula C20H17FN4O3S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30868567
Molecular FormulaC20H17FN4O3S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)c1
InChIInChI=1S/C20H17FN4O3S2/c1-30(27,28)15-6-2-5-14(13-15)19(26)25(12-11-24-10-4-9-22-24)20-23-18-16(21)7-3-8-17(18)29-20/h2-10,13H,11-12H2,1H3
InChIKeyXDNLECVTAQORGA-UHFFFAOYSA-N
XLogP3.38
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-N-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118034879
N-2-(dimethylamino)ethyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 7507743
N-(3-(dimethylamino)propyl)-4-(N,N-dimethylsulfamoyl)-N-(6-fluorobenzo[d]thiazol-2-yl)benzamide hydrochloride
CID 16194818
N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 18205340
4-(2,3-dihydro-1H-indole-1-sulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide hydrochloride
CID 24892245
N-(4,6-Difluoro-1,3-benzothiazol-2-YL)-N-[3-(dimethylamino)propyl]-4-(pyrrolidine-1-sulfonyl)benzamide hydrochloride
CID 24892575
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 24892653
2-[3-(4-Fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 118721388
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 155546662
US10173991, Example 247
CID 138374692

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide (CID 30868567) is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide is CS(=O)(=O)c1cccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)c1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is XDNLECVTAQORGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S2/c1-30(27,28)15-6-2-5-14(13-15)19(26)25(12-11-24-10-4-9-22-24)20-23-18-16(21)7-3-8-17(18)29-20/h2-10,13H,11-12H2,1H3.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 444.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30868567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).