N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C22H20FN3O2S — CID 16945755

IUPACN-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-13-8-10-14(11-9-13)20(27)26-22-25-19-17(6-3-7-18(19)29-22)21(28)24-16-5-2-4-15(23)12-16/h2,4-5,8-12,17H,3,6-7H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyYGBBRDNLCDTUEV-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.90
Rot. Bonds4

About N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945755) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945755
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC NameN-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-13-8-10-14(11-9-13)20(27)26-22-25-19-17(6-3-7-18(19)29-22)21(28)24-16-5-2-4-15(23)12-16/h2,4-5,8-12,17H,3,6-7H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyYGBBRDNLCDTUEV-UHFFFAOYSA-N
XLogP4.90
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
N-(3,4-difluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945775
N-(3-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945762
N-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786
2-[(4-methylbenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947633
2-[(4-fluorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947239
2-[(4-methylbenzoyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945800
(4R)-2-benzamido-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40926076
2-[(4-fluorobenzoyl)amino]-N-(3-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947315
ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945769
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947603
N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945839

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945755) is N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is YGBBRDNLCDTUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-13-8-10-14(11-9-13)20(27)26-22-25-19-17(6-3-7-18(19)29-22)21(28)24-16-5-2-4-15(23)12-16/h2,4-5,8-12,17H,3,6-7H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).