2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide

C34H35F2N3O3S — CID 142983022

IUPAC2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1CCCNC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(C)(F)F)cc3)CC2)n1
InChIInChI=1S/C34H35F2N3O3S/c1-34(35,36)26-15-13-23(14-16-26)27-10-4-5-11-28(27)33(41)39-20-17-25(18-21-39)32-38-29(22-43-32)31(40)37-19-7-9-24-8-3-6-12-30(24)42-2/h3-6,8,10-16,22,25H,7,9,17-21H2,1-2H3,(H,37,40)
InChIKeyADLCBLKGRKPJOQ-UHFFFAOYSA-N
MW603.74 g/mol
LogP7.31
Rot. Bonds10

About 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide

2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 142983022) has the molecular formula C34H35F2N3O3S and a molecular weight of 603.74 g/mol. Its IUPAC name is 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
PubChem CID142983022
Molecular FormulaC34H35F2N3O3S
Molecular Weight603.74 g/mol
Exact Mass603.24
IUPAC Name2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1CCCNC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(C)(F)F)cc3)CC2)n1
InChIInChI=1S/C34H35F2N3O3S/c1-34(35,36)26-15-13-23(14-16-26)27-10-4-5-11-28(27)33(41)39-20-17-25(18-21-39)32-38-29(22-43-32)31(40)37-19-7-9-24-8-3-6-12-30(24)42-2/h3-6,8,10-16,22,25H,7,9,17-21H2,1-2H3,(H,37,40)
InChIKeyADLCBLKGRKPJOQ-UHFFFAOYSA-N
XLogP7.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide
CID 142983171
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 142982842
N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 162580523
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 142982617
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 70908026
N-methyl-N-propan-2-yl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208917
[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208771
2-naphthalen-1-yl-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]ethanone
CID 59209364
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208960
N,N-bis(prop-2-enyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209498

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide (CID 142983022) is 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide is COc1ccccc1CCCNC(=O)c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(C)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ADLCBLKGRKPJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N3O3S/c1-34(35,36)26-15-13-23(14-16-26)27-10-4-5-11-28(27)33(41)39-20-17-25(18-21-39)32-38-29(22-43-32)31(40)37-19-7-9-24-8-3-6-12-30(24)42-2/h3-6,8,10-16,22,25H,7,9,17-21H2,1-2H3,(H,37,40).
What are the key properties of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 603.74 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142983022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).