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

C21H12F6N4O2S2 — CID 127043246

IUPACN-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1
InChIInChI=1S/C21H12F6N4O2S2/c22-20(23,24)11-3-10(4-12(6-11)21(25,26)27)5-17(32)29-13-1-2-14-16(7-13)35-19(30-14)31-18(33)15-8-34-9-28-15/h1-4,6-9H,5H2,(H,29,32)(H,30,31,33)
InChIKeyNKSWOKKEVUWISS-UHFFFAOYSA-N
MW530.48 g/mol
LogP6.22
Rot. Bonds5

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

N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 127043246) has the molecular formula C21H12F6N4O2S2 and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID127043246
Molecular FormulaC21H12F6N4O2S2
Molecular Weight530.48 g/mol
Exact Mass530.03
IUPAC NameN-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1
InChIInChI=1S/C21H12F6N4O2S2/c22-20(23,24)11-3-10(4-12(6-11)21(25,26)27)5-17(32)29-13-1-2-14-16(7-13)35-19(30-14)31-18(33)15-8-34-9-28-15/h1-4,6-9H,5H2,(H,29,32)(H,30,31,33)
InChIKeyNKSWOKKEVUWISS-UHFFFAOYSA-N
XLogP6.22
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[[2-(4-Aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 137628630
N-[6-[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 137647487
N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 127043584
N-[6-[(2-pyrimidin-2-ylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 137640331
N-[6-[[2-(1H-imidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 137655176
N-[[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 84973041
N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 84973042
N-[2-(butyrylamino)-1,3-benzothiazol-6-yl]-2-fluorobenzamide
CID 3160188
N-[6-[(2-cyclohexylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 137644064
N-[6-(acetylamino)-1,3-benzothiazol-2-yl]-3-fluorobenzamide
CID 972470
N-(6-acetamidobenzo[d]thiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 3289389

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 127043246) is N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1.
What is the InChIKey of N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NKSWOKKEVUWISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N4O2S2/c22-20(23,24)11-3-10(4-12(6-11)21(25,26)27)5-17(32)29-13-1-2-14-16(7-13)35-19(30-14)31-18(33)15-8-34-9-28-15/h1-4,6-9H,5H2,(H,29,32)(H,30,31,33).
What are the key properties of N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 530.48 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 127043246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).