N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide

C25H27N7O2S — CID 118640262

IUPACN-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCCn2cc(C(=O)NCc3ccccc3)nn2)s1
InChIInChI=1S/C25H27N7O2S/c33-22(16-19-10-4-1-5-11-19)27-25-30-29-23(35-25)14-8-3-9-15-32-18-21(28-31-32)24(34)26-17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18H,3,8-9,14-17H2,(H,26,34)(H,27,30,33)
InChIKeyPMBNMKLQHSYWNU-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.65
Rot. Bonds12

About N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide

N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide (PubChem CID 118640262) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide
PubChem CID118640262
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC NameN-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCCCCn2cc(C(=O)NCc3ccccc3)nn2)s1
InChIInChI=1S/C25H27N7O2S/c33-22(16-19-10-4-1-5-11-19)27-25-30-29-23(35-25)14-8-3-9-15-32-18-21(28-31-32)24(34)26-17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18H,3,8-9,14-17H2,(H,26,34)(H,27,30,33)
InChIKeyPMBNMKLQHSYWNU-UHFFFAOYSA-N
XLogP3.65
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10344025, Example 5
CID 118640263
US10344025, Example 15
CID 118640955
3-[1-[(2,6-dimethylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 155521238
3-[1-[(4-methylphenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 155525246
3-(1-benzyltriazol-4-yl)-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 155560949
3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 155567874
3-[1-[(4-cyanophenyl)methyl]triazol-4-yl]-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 155568768
US10344025, Example 250
CID 118627281
US10344025, Example 540
CID 118627283
US10344025, Example 226
CID 118640352
US10344025, Example 519
CID 118640388
US10344025, Example 238
CID 118640595

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide (CID 118640262) is N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide is O=C(Cc1ccccc1)Nc1nnc(CCCCCn2cc(C(=O)NCc3ccccc3)nn2)s1.
What is the InChIKey of N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide?
The InChIKey is PMBNMKLQHSYWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c33-22(16-19-10-4-1-5-11-19)27-25-30-29-23(35-25)14-8-3-9-15-32-18-21(28-31-32)24(34)26-17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18H,3,8-9,14-17H2,(H,26,34)(H,27,30,33).
What are the key properties of N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide?
N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide has a molecular weight of 489.61 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]triazole-4-carboxamide is sourced from PubChem (CID 118640262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).