ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

C23H21F3N4O4S2 — CID 3760095

IUPACethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)n1
InChIInChI=1S/C23H21F3N4O4S2/c1-2-34-21(33)17-12-36-22(28-17)29-18(31)16-11-35-19(27-16)13-7-9-30(10-8-13)20(32)14-5-3-4-6-15(14)23(24,25)26/h3-6,11-13H,2,7-10H2,1H3,(H,28,29,31)
InChIKeyOESXCONUZORFPN-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.07
Rot. Bonds6

About ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 3760095) has the molecular formula C23H21F3N4O4S2 and a molecular weight of 538.57 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID3760095
Molecular FormulaC23H21F3N4O4S2
Molecular Weight538.57 g/mol
Exact Mass538.10
IUPAC Nameethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)n1
InChIInChI=1S/C23H21F3N4O4S2/c1-2-34-21(33)17-12-36-22(28-17)29-18(31)16-11-35-19(27-16)13-7-9-30(10-8-13)20(32)14-5-3-4-6-15(14)23(24,25)26/h3-6,11-13H,2,7-10H2,1H3,(H,28,29,31)
InChIKeyOESXCONUZORFPN-UHFFFAOYSA-N
XLogP5.07
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

N-(4-methyl-1,3-oxazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 74228486
methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3839268
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3559119
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3386938
N-(3,3-diphenylpropyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3755464
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5100531
ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3483844
N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3350550
N-benzyl-N-ethyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4584974
N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3824098
[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3715646
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3807473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 3760095) is ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)n1.
What is the InChIKey of ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is OESXCONUZORFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S2/c1-2-34-21(33)17-12-36-22(28-17)29-18(31)16-11-35-19(27-16)13-7-9-30(10-8-13)20(32)14-5-3-4-6-15(14)23(24,25)26/h3-6,11-13H,2,7-10H2,1H3,(H,28,29,31).
What are the key properties of ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 538.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3760095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).