2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

C28H28N6O2S2 — CID 123729437

About 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide

2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 123729437) has the molecular formula C28H28N6O2S2 and a molecular weight of 544.71 g/mol. Its IUPAC name is 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 123729437
• Molecular Formula: C28H28N6O2S2
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.17
• IUPAC Name: 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1nnc(CCCCc2nnc(NC(=O)C3CC3c3ccccc3)s2)s1)C1CC1c1ccccc1
• InChI: InChI=1S/C28H28N6O2S2/c35-25(21-15-19(21)17-9-3-1-4-10-17)29-27-33-31-23(37-27)13-7-8-14-24-32-34-28(38-24)30-26(36)22-16-20(22)18-11-5-2-6-12-18/h1-6,9-12,19-22H,7-8,13-16H2,(H,29,33,35)(H,30,34,36)
• InChIKey: QCZXXZREXBNYRP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide (CID 123729437) is 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nnc(CCCCc2nnc(NC(=O)C3CC3c3ccccc3)s2)s1)C1CC1c1ccccc1.

What is the InChIKey of 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is QCZXXZREXBNYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S2/c35-25(21-15-19(21)17-9-3-1-4-10-17)29-27-33-31-23(37-27)13-7-8-14-24-32-34-28(38-24)30-26(36)22-16-20(22)18-11-5-2-6-12-18/h1-6,9-12,19-22H,7-8,13-16H2,(H,29,33,35)(H,30,34,36).

What are the key properties of 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide?

2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 544.71 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123729437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).