N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide

C35H36ClN3O3S — CID 3481902

IUPACN-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H36ClN3O3S/c1-37(2)21-22-38(23-26-9-5-3-6-10-26)34(41)32-25-43-35(39(32)33(40)28-13-17-30(36)18-14-28)29-15-19-31(20-16-29)42-24-27-11-7-4-8-12-27/h3-20,32,35H,21-25H2,1-2H3
InChIKeyNJKVIQAFDWMZRO-UHFFFAOYSA-N
MW614.21 g/mol
LogP6.77
Rot. Bonds11

About N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide

N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3481902) has the molecular formula C35H36ClN3O3S and a molecular weight of 614.21 g/mol. Its IUPAC name is N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3481902
Molecular FormulaC35H36ClN3O3S
Molecular Weight614.21 g/mol
Exact Mass613.22
IUPAC NameN-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H36ClN3O3S/c1-37(2)21-22-38(23-26-9-5-3-6-10-26)34(41)32-25-43-35(39(32)33(40)28-13-17-30(36)18-14-28)29-15-19-31(20-16-29)42-24-27-11-7-4-8-12-27/h3-20,32,35H,21-25H2,1-2H3
InChIKeyNJKVIQAFDWMZRO-UHFFFAOYSA-N
XLogP6.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-(4-chlorobenzoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 3907010
3-benzoyl-N-(3,4-dimethylphenyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 3335889
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728854
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
methyl (2S,4R)-2-(4-chlorophenyl)-3-(4-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 1477729
ethyl 2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42727802
[(2R)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-phenylphenyl)methanone
CID 93114995
N-benzyl-N-[2-(dimethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3545948
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
3-(4-methoxybenzoyl)-2-phenyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 42744343

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide (CID 3481902) is N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide is CN(C)CCN(Cc1ccccc1)C(=O)C1CSC(c2ccc(OCc3ccccc3)cc2)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is NJKVIQAFDWMZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3O3S/c1-37(2)21-22-38(23-26-9-5-3-6-10-26)34(41)32-25-43-35(39(32)33(40)28-13-17-30(36)18-14-28)29-15-19-31(20-16-29)42-24-27-11-7-4-8-12-27/h3-20,32,35H,21-25H2,1-2H3.
What are the key properties of N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 614.21 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3481902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).