N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide

C28H27N7O2S2 — CID 157247322

IUPACN-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
SMILES[C-]#[N+]c1ccc(CC(=O)Nc2nnc([C@@H]3CCC[C@@H](c4nnc(NC(=O)Cc5ccc(C)cc5)s4)C3)s2)cc1
InChIInChI=1S/C28H27N7O2S2/c1-17-6-8-18(9-7-17)14-23(36)30-27-34-32-25(38-27)20-4-3-5-21(16-20)26-33-35-28(39-26)31-24(37)15-19-10-12-22(29-2)13-11-19/h6-13,20-21H,3-5,14-16H2,1H3,(H,30,34,36)(H,31,35,37)/t20-,21-/m1/s1
InChIKeyTXELVHXYSCESMN-NHCUHLMSSA-N
MW557.71 g/mol
LogP6.05
Rot. Bonds8

About N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide

N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide (PubChem CID 157247322) has the molecular formula C28H27N7O2S2 and a molecular weight of 557.71 g/mol. Its IUPAC name is N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
PubChem CID157247322
Molecular FormulaC28H27N7O2S2
Molecular Weight557.71 g/mol
Exact Mass557.17
IUPAC NameN-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
SMILES[C-]#[N+]c1ccc(CC(=O)Nc2nnc([C@@H]3CCC[C@@H](c4nnc(NC(=O)Cc5ccc(C)cc5)s4)C3)s2)cc1
InChIInChI=1S/C28H27N7O2S2/c1-17-6-8-18(9-7-17)14-23(36)30-27-34-32-25(38-27)20-4-3-5-21(16-20)26-33-35-28(39-26)31-24(37)15-19-10-12-22(29-2)13-11-19/h6-13,20-21H,3-5,14-16H2,1H3,(H,30,34,36)(H,31,35,37)/t20-,21-/m1/s1
InChIKeyTXELVHXYSCESMN-NHCUHLMSSA-N
XLogP6.05
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide (CID 157247322) is N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide is [C-]#[N+]c1ccc(CC(=O)Nc2nnc([C@@H]3CCC[C@@H](c4nnc(NC(=O)Cc5ccc(C)cc5)s4)C3)s2)cc1.
What is the InChIKey of N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide?
The InChIKey is TXELVHXYSCESMN-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H27N7O2S2/c1-17-6-8-18(9-7-17)14-23(36)30-27-34-32-25(38-27)20-4-3-5-21(16-20)26-33-35-28(39-26)31-24(37)15-19-10-12-22(29-2)13-11-19/h6-13,20-21H,3-5,14-16H2,1H3,(H,30,34,36)(H,31,35,37)/t20-,21-/m1/s1.
What are the key properties of N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide?
N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide has a molecular weight of 557.71 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R,3R)-3-[5-[[2-(4-isocyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 157247322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).