N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C29H33ClN4O5S — CID 11758031

IUPACN-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccc(Cl)cc2C)no1
InChIInChI=1S/C29H33ClN4O5S/c1-17-12-21(30)11-10-20(17)15-31-27(37)25-29(3,4)40-16-34(25)28(38)24(35)22(14-19-8-6-5-7-9-19)32-26(36)23-13-18(2)39-33-23/h5-13,22,24-25,35H,14-16H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyYBSMDORFGXYXSO-UHFFFAOYSA-N
MW585.13 g/mol
LogP3.64
Rot. Bonds9

About N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 11758031) has the molecular formula C29H33ClN4O5S and a molecular weight of 585.13 g/mol. Its IUPAC name is N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID11758031
Molecular FormulaC29H33ClN4O5S
Molecular Weight585.13 g/mol
Exact Mass584.19
IUPAC NameN-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccc(Cl)cc2C)no1
InChIInChI=1S/C29H33ClN4O5S/c1-17-12-21(30)11-10-20(17)15-31-27(37)25-29(3,4)40-16-34(25)28(38)24(35)22(14-19-8-6-5-7-9-19)32-26(36)23-13-18(2)39-33-23/h5-13,22,24-25,35H,14-16H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyYBSMDORFGXYXSO-UHFFFAOYSA-N
XLogP3.64
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.13
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 11758031) is N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccc(Cl)cc2C)no1.
What is the InChIKey of N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is YBSMDORFGXYXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O5S/c1-17-12-21(30)11-10-20(17)15-31-27(37)25-29(3,4)40-16-34(25)28(38)24(35)22(14-19-8-6-5-7-9-19)32-26(36)23-13-18(2)39-33-23/h5-13,22,24-25,35H,14-16H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 585.13 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-chloro-2-methylphenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 11758031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).