(4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide

C30H49N3O2S — CID 69173674

IUPAC(4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCC=CCCCCCCCNC(=O)[C@@H]1CSC(c2ccccc2NC(C)=O)N1
InChIInChI=1S/C30H49N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-29(35)28-24-36-30(33-28)26-21-18-19-22-27(26)32-25(2)34/h11-12,18-19,21-22,28,30,33H,3-10,13-17,20,23-24H2,1-2H3,(H,31,35)(H,32,34)/t28-,30?/m0/s1
InChIKeyWCXJQSYJZKDQSS-MBCWZBCWSA-N
MW515.81 g/mol
LogP7.50
Rot. Bonds19

About (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide

(4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide (PubChem CID 69173674) has the molecular formula C30H49N3O2S and a molecular weight of 515.81 g/mol. Its IUPAC name is (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide
PubChem CID69173674
Molecular FormulaC30H49N3O2S
Molecular Weight515.81 g/mol
Exact Mass515.35
IUPAC Name(4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCC=CCCCCCCCNC(=O)[C@@H]1CSC(c2ccccc2NC(C)=O)N1
InChIInChI=1S/C30H49N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-29(35)28-24-36-30(33-28)26-21-18-19-22-27(26)32-25(2)34/h11-12,18-19,21-22,28,30,33H,3-10,13-17,20,23-24H2,1-2H3,(H,31,35)(H,32,34)/t28-,30?/m0/s1
InChIKeyWCXJQSYJZKDQSS-MBCWZBCWSA-N
XLogP7.50
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.81
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-(2-acetamidophenyl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 69172367
(4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 46232043
(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44586638
1-N,3-N,5-N-tris(icos-9-enyl)cyclohexane-1,3,5-tricarboxamide
CID 91306544
1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide
CID 87832718
cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide
CID 69431968
N-octadec-9-enylbenzamide
CID 54554566
N-(3-butoxypropyl)-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 14881673
N-hexyl-2,3-dihydro-1H-indole-3-carboxamide
CID 80565289
2-(octadec-9-enylamino)benzoic acid
CID 54408716
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide (CID 69173674) is (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCC=CCCCCCCCNC(=O)[C@@H]1CSC(c2ccccc2NC(C)=O)N1.
What is the InChIKey of (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is WCXJQSYJZKDQSS-MBCWZBCWSA-N. The full InChI is InChI=1S/C30H49N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-29(35)28-24-36-30(33-28)26-21-18-19-22-27(26)32-25(2)34/h11-12,18-19,21-22,28,30,33H,3-10,13-17,20,23-24H2,1-2H3,(H,31,35)(H,32,34)/t28-,30?/m0/s1.
What are the key properties of (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 515.81 g/mol, XLogP of 7.50, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 69173674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).