S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate

C27H31N3O3S2 — CID 163270016

IUPACS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate
SMILESCC(=O)Nc1ccc(CCC(=O)SCCCCCCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C27H31N3O3S2/c1-20(31)28-23-15-12-21(13-16-23)14-17-26(33)34-18-8-3-2-7-11-25(32)30-27-29-24(19-35-27)22-9-5-4-6-10-22/h4-6,9-10,12-13,15-16,19H,2-3,7-8,11,14,17-18H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyAOTJASQUDGYRJR-UHFFFAOYSA-N
MW509.70 g/mol
LogP6.55
Rot. Bonds13

About S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate

S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate (PubChem CID 163270016) has the molecular formula C27H31N3O3S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate.

Molecular Properties

Compound NameS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate
PubChem CID163270016
Molecular FormulaC27H31N3O3S2
Molecular Weight509.70 g/mol
Exact Mass509.18
IUPAC NameS-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate
SMILESCC(=O)Nc1ccc(CCC(=O)SCCCCCCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C27H31N3O3S2/c1-20(31)28-23-15-12-21(13-16-23)14-17-26(33)34-18-8-3-2-7-11-25(32)30-27-29-24(19-35-27)22-9-5-4-6-10-22/h4-6,9-10,12-13,15-16,19H,2-3,7-8,11,14,17-18H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyAOTJASQUDGYRJR-UHFFFAOYSA-N
XLogP6.55
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate
CID 163270007
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119676243
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]hexanamide
CID 18083975
S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
CID 163269958
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-cyanophenyl)propanamide
CID 41486929
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-oxo-4-phenylbutanamide
CID 52893209
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
N-[3-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 43000018
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 26893941
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]hexanamide
CID 55382237
N-[6-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]benzamide
CID 108739753

Frequently Asked Questions

What is the IUPAC name of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate?
The IUPAC name of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate (CID 163270016) is S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate.
What is the SMILES notation for S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate?
The canonical SMILES for S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate is CC(=O)Nc1ccc(CCC(=O)SCCCCCCC(=O)Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate?
The InChIKey is AOTJASQUDGYRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S2/c1-20(31)28-23-15-12-21(13-16-23)14-17-26(33)34-18-8-3-2-7-11-25(32)30-27-29-24(19-35-27)22-9-5-4-6-10-22/h4-6,9-10,12-13,15-16,19H,2-3,7-8,11,14,17-18H2,1H3,(H,28,31)(H,29,30,32).
What are the key properties of S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate?
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate has a molecular weight of 509.70 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-acetamidophenyl)propanethioate is sourced from PubChem (CID 163270016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).