3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine

C26H21F2N7O4S2 — CID 87573950

About 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine

3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine (PubChem CID 87573950) has the molecular formula C26H21F2N7O4S2 and a molecular weight of 597.63 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine
• PubChem CID: 87573950
• Molecular Formula: C26H21F2N7O4S2
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.11
• IUPAC Name: 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine
• SMILES: Cc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCC(N)c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)s1
• InChI: InChI=1S/C26H21F2N7O4S2/c1-15-30-31-25(40-15)33-26(17-5-3-7-20(13-17)35(38)39,41-24(32-33)21-14-18(27)8-9-22(21)28)11-10-23(29)16-4-2-6-19(12-16)34(36)37/h2-9,12-14,23H,10-11,29H2,1H3
• InChIKey: OYKMQOUYXHPWQQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 153.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine?

The IUPAC name of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine (CID 87573950) is 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine.

What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine?

The canonical SMILES for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine is Cc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCC(N)c2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)s1.

What is the InChIKey of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine?

The InChIKey is OYKMQOUYXHPWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O4S2/c1-15-30-31-25(40-15)33-26(17-5-3-7-20(13-17)35(38)39,41-24(32-33)21-14-18(27)8-9-22(21)28)11-10-23(29)16-4-2-6-19(12-16)34(36)37/h2-9,12-14,23H,10-11,29H2,1H3.

What are the key properties of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine?

3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine has a molecular weight of 597.63 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine is sourced from PubChem (CID 87573950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).