(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide

C28H47N3O2S — CID 23656383

IUPAC(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2cccc(NC(C)=O)c2)N1
InChIInChI=1S/C28H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-27(33)26-22-34-28(31-26)24-18-17-19-25(21-24)30-23(2)32/h17-19,21,26,28,31H,3-16,20,22H2,1-2H3,(H,29,33)(H,30,32)/t26-,28?/m0/s1
InChIKeyIPTVEAJTCPWQKV-QODXOHEASA-N
MW489.77 g/mol
LogP6.95
Rot. Bonds18

About (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide

(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 23656383) has the molecular formula C28H47N3O2S and a molecular weight of 489.77 g/mol. Its IUPAC name is (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID23656383
Molecular FormulaC28H47N3O2S
Molecular Weight489.77 g/mol
Exact Mass489.34
IUPAC Name(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2cccc(NC(C)=O)c2)N1
InChIInChI=1S/C28H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-27(33)26-22-34-28(31-26)24-18-17-19-25(21-24)30-23(2)32/h17-19,21,26,28,31H,3-16,20,22H2,1-2H3,(H,29,33)(H,30,32)/t26-,28?/m0/s1
InChIKeyIPTVEAJTCPWQKV-QODXOHEASA-N
XLogP6.95
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.77
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide (CID 23656383) is (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2cccc(NC(C)=O)c2)N1.
What is the InChIKey of (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is IPTVEAJTCPWQKV-QODXOHEASA-N. The full InChI is InChI=1S/C28H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-27(33)26-22-34-28(31-26)24-18-17-19-25(21-24)30-23(2)32/h17-19,21,26,28,31H,3-16,20,22H2,1-2H3,(H,29,33)(H,30,32)/t26-,28?/m0/s1.
What are the key properties of (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 489.77 g/mol, XLogP of 6.95, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 23656383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).