N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

C33H35N3O3S2 — CID 10289920

IUPACN-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESO=C(NC(CCNCCc1ccccc1)c1ccccc1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H35N3O3S2/c37-32(35-31(29-14-8-3-9-15-29)21-23-34-22-20-26-10-4-1-5-11-26)33-36(24-25-40-33)41(38,39)30-18-16-28(17-19-30)27-12-6-2-7-13-27/h1-19,31,33-34H,20-25H2,(H,35,37)
InChIKeyQYKJIRWDHJUYQI-UHFFFAOYSA-N
MW585.80 g/mol
LogP5.50
Rot. Bonds12

About N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 10289920) has the molecular formula C33H35N3O3S2 and a molecular weight of 585.80 g/mol. Its IUPAC name is N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
PubChem CID10289920
Molecular FormulaC33H35N3O3S2
Molecular Weight585.80 g/mol
Exact Mass585.21
IUPAC NameN-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESO=C(NC(CCNCCc1ccccc1)c1ccccc1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H35N3O3S2/c37-32(35-31(29-14-8-3-9-15-29)21-23-34-22-20-26-10-4-1-5-11-26)33-36(24-25-40-33)41(38,39)30-18-16-28(17-19-30)27-12-6-2-7-13-27/h1-19,31,33-34H,20-25H2,(H,35,37)
InChIKeyQYKJIRWDHJUYQI-UHFFFAOYSA-N
XLogP5.50
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.80
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The IUPAC name of N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (CID 10289920) is N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is O=C(NC(CCNCCc1ccccc1)c1ccccc1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The InChIKey is QYKJIRWDHJUYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3S2/c37-32(35-31(29-14-8-3-9-15-29)21-23-34-22-20-26-10-4-1-5-11-26)33-36(24-25-40-33)41(38,39)30-18-16-28(17-19-30)27-12-6-2-7-13-27/h1-19,31,33-34H,20-25H2,(H,35,37).
What are the key properties of N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 585.80 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-phenyl-3-(2-phenylethylamino)propyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 10289920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).