N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H21F3N4O3S2 — CID 3559119

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3csc(C4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)n3)nc12
InChIInChI=1S/C25H21F3N4O3S2/c1-35-18-7-4-8-19-20(18)30-24(37-19)31-21(33)17-13-36-22(29-17)14-9-11-32(12-10-14)23(34)15-5-2-3-6-16(15)25(26,27)28/h2-8,13-14H,9-12H2,1H3,(H,30,31,33)
InChIKeySTVHRQALXIBSDZ-UHFFFAOYSA-N
MW546.60 g/mol
LogP6.05
Rot. Bonds5

About N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3559119) has the molecular formula C25H21F3N4O3S2 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3559119
Molecular FormulaC25H21F3N4O3S2
Molecular Weight546.60 g/mol
Exact Mass546.10
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3csc(C4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)n3)nc12
InChIInChI=1S/C25H21F3N4O3S2/c1-35-18-7-4-8-19-20(18)30-24(37-19)31-21(33)17-13-36-22(29-17)14-9-11-32(12-10-14)23(34)15-5-2-3-6-16(15)25(26,27)28/h2-8,13-14H,9-12H2,1H3,(H,30,31,33)
InChIKeySTVHRQALXIBSDZ-UHFFFAOYSA-N
XLogP6.05
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3386938
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 5178862
ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3760095
methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3839268
N-(4-methyl-1,3-oxazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 74228486
[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3715646
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5100531
N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3350550
N-(3,3-diphenylpropyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3755464
N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3810160
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3751573

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3559119) is N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1cccc2sc(NC(=O)c3csc(C4CCN(C(=O)c5ccccc5C(F)(F)F)CC4)n3)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is STVHRQALXIBSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S2/c1-35-18-7-4-8-19-20(18)30-24(37-19)31-21(33)17-13-36-22(29-17)14-9-11-32(12-10-14)23(34)15-5-2-3-6-16(15)25(26,27)28/h2-8,13-14H,9-12H2,1H3,(H,30,31,33).
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3559119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).