N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

C20H12F6N4OS2 — CID 127043584

IUPACN-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2c1)c1cscn1
InChIInChI=1S/C20H12F6N4OS2/c21-19(22,23)11-3-10(4-12(5-11)20(24,25)26)7-27-18-30-14-2-1-13(6-16(14)33-18)29-17(31)15-8-32-9-28-15/h1-6,8-9H,7H2,(H,27,30)(H,29,31)
InChIKeyBVCANEGMBFGISA-UHFFFAOYSA-N
MW502.47 g/mol
LogP6.65
Rot. Bonds5

About N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 127043584) has the molecular formula C20H12F6N4OS2 and a molecular weight of 502.47 g/mol. Its IUPAC name is N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
PubChem CID127043584
Molecular FormulaC20H12F6N4OS2
Molecular Weight502.47 g/mol
Exact Mass502.04
IUPAC NameN-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2c1)c1cscn1
InChIInChI=1S/C20H12F6N4OS2/c21-19(22,23)11-3-10(4-12(5-11)20(24,25)26)7-27-18-30-14-2-1-13(6-16(14)33-18)29-17(31)15-8-32-9-28-15/h1-6,8-9H,7H2,(H,27,30)(H,29,31)
InChIKeyBVCANEGMBFGISA-UHFFFAOYSA-N
XLogP6.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-1,3-benzothiazol-2-yl-2-[5-(2-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetamide
CID 1364066
N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 127043246
N-[6-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 137655176
2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N-(cyclohexylmethyl)-1,3-thiazole-4-carboxamide
CID 89689782
[2-[6-(1,3-Benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazol-4-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone
CID 89689793
N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide
CID 127043245
N-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 6615185
2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050491
2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 15050518
2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 15050538
N-(2-(4-methylpiperazin-1-yl)benzo[d]thiazol-6-yl)-3-(trifluoromethyl)benzamide
CID 30859257
(4R)-2-(4-acetamidophenyl)-N-(1,3-benzothiazol-2-yl)-1,3-thiazolidine-4-carboxamide
CID 46231899

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (CID 127043584) is N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2c1)c1cscn1.
What is the InChIKey of N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BVCANEGMBFGISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N4OS2/c21-19(22,23)11-3-10(4-12(5-11)20(24,25)26)7-27-18-30-14-2-1-13(6-16(14)33-18)29-17(31)15-8-32-9-28-15/h1-6,8-9H,7H2,(H,27,30)(H,29,31).
What are the key properties of N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 502.47 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 127043584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).