N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide

C36H36ClN3O3S — CID 3907010

IUPACN-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C36H36ClN3O3S/c37-30-15-11-28(12-16-30)35(42)40-33(34(41)38-31-19-21-39(22-20-31)23-26-7-3-1-4-8-26)25-44-36(40)29-13-17-32(18-14-29)43-24-27-9-5-2-6-10-27/h1-18,31,33,36H,19-25H2,(H,38,41)
InChIKeyMQOWSZYFBNVJFF-UHFFFAOYSA-N
MW626.22 g/mol
LogP6.96
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide

N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3907010) has the molecular formula C36H36ClN3O3S and a molecular weight of 626.22 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3907010
Molecular FormulaC36H36ClN3O3S
Molecular Weight626.22 g/mol
Exact Mass625.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C36H36ClN3O3S/c37-30-15-11-28(12-16-30)35(42)40-33(34(41)38-31-19-21-39(22-20-31)23-26-7-3-1-4-8-26)25-44-36(40)29-13-17-32(18-14-29)43-24-27-9-5-2-6-10-27/h1-18,31,33,36H,19-25H2,(H,38,41)
InChIKeyMQOWSZYFBNVJFF-UHFFFAOYSA-N
XLogP6.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-(4-tert-butylphenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxamide
CID 3439892
N-(1-benzylpiperidin-4-yl)-3-(4-fluorobenzoyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
CID 42745135
N-(1-benzylpiperidin-4-yl)-2-ethyl-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749237
N-(1-benzylpiperidin-4-yl)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 3591486
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 3481902
N-(1-benzylpiperidin-4-yl)-2-ethyl-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749276
N-(1-benzylpiperidin-4-yl)-3-(cyclopropanecarbonyl)-2-(furan-3-yl)-1,3-thiazolidine-4-carboxamide
CID 42745001
3-benzoyl-N-(3,4-dimethylphenyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 3335889
N-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 42748547
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-3-(4-phenylmethoxyphenyl)propanamide
CID 54424840
3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728854

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide (CID 3907010) is N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is MQOWSZYFBNVJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN3O3S/c37-30-15-11-28(12-16-30)35(42)40-33(34(41)38-31-19-21-39(22-20-31)23-26-7-3-1-4-8-26)25-44-36(40)29-13-17-32(18-14-29)43-24-27-9-5-2-6-10-27/h1-18,31,33,36H,19-25H2,(H,38,41).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 626.22 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3907010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).