N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide

C33H38FN3O2S — CID 3439892

IUPACN-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C2SCC(C(=O)NC3CCN(Cc4ccccc4)CC3)N2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H38FN3O2S/c1-33(2,3)26-13-9-25(10-14-26)32-37(31(39)24-11-15-27(34)16-12-24)29(22-40-32)30(38)35-28-17-19-36(20-18-28)21-23-7-5-4-6-8-23/h4-16,28-29,32H,17-22H2,1-3H3,(H,35,38)
InChIKeyWPKLQKXXAHBOGY-UHFFFAOYSA-N
MW559.75 g/mol
LogP6.16
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide

N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3439892) has the molecular formula C33H38FN3O2S and a molecular weight of 559.75 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3439892
Molecular FormulaC33H38FN3O2S
Molecular Weight559.75 g/mol
Exact Mass559.27
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C2SCC(C(=O)NC3CCN(Cc4ccccc4)CC3)N2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H38FN3O2S/c1-33(2,3)26-13-9-25(10-14-26)32-37(31(39)24-11-15-27(34)16-12-24)29(22-40-32)30(38)35-28-17-19-36(20-18-28)21-23-7-5-4-6-8-23/h4-16,28-29,32H,17-22H2,1-3H3,(H,35,38)
InChIKeyWPKLQKXXAHBOGY-UHFFFAOYSA-N
XLogP6.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 3591486
N-(1-benzylpiperidin-4-yl)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
CID 42745135
N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 3907010
N-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 42748547
N-(1-benzylpiperidin-4-yl)-2-ethyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749276
N-(1-benzylpiperidin-4-yl)-2-ethyl-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749237
N-(1-benzylpiperidin-4-yl)-3-(cyclopropanecarbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
CID 42745001
N-benzhydryl-2-(4-fluorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 4679781
3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 3939901
(2R,4S)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 1062794
(2S,4S)-3-(4-chlorobenzoyl)-2-(4-fluorophenyl)-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 1195491
methyl 3-benzoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42729596

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide (CID 3439892) is N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide is CC(C)(C)c1ccc(C2SCC(C(=O)NC3CCN(Cc4ccccc4)CC3)N2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is WPKLQKXXAHBOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O2S/c1-33(2,3)26-13-9-25(10-14-26)32-37(31(39)24-11-15-27(34)16-12-24)29(22-40-32)30(38)35-28-17-19-36(20-18-28)21-23-7-5-4-6-8-23/h4-16,28-29,32H,17-22H2,1-3H3,(H,35,38).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 559.75 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3439892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).