N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide

C26H24N6O3S — CID 171333178

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 171333178) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
• PubChem CID: 171333178
• Molecular Formula: C26H24N6O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1cccn1-c1cccc([N+](=O)[O-])c1)C(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
• InChI: InChI=1S/C26H24N6O3S/c27-15-19(10-20-5-2-6-31(20)21-3-1-4-22(11-21)32(34)35)23(33)28-25-30-29-24(36-25)26-12-16-7-17(13-26)9-18(8-16)14-26/h1-6,10-11,16-18H,7-9,12-14H2,(H,28,30,33)
• InChIKey: OVPDBHGMPWUPLP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 126.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide (CID 171333178) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide.

What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide is N#CC(=Cc1cccn1-c1cccc([N+](=O)[O-])c1)C(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1.

What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

The InChIKey is OVPDBHGMPWUPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c27-15-19(10-20-5-2-6-31(20)21-3-1-4-22(11-21)32(34)35)23(33)28-25-30-29-24(36-25)26-12-16-7-17(13-26)9-18(8-16)14-26/h1-6,10-11,16-18H,7-9,12-14H2,(H,28,30,33).

What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide?

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 500.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 171333178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).