2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol

C24H32N6O3S — CID 67995258

About 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol

2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol (PubChem CID 67995258) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol
• PubChem CID: 67995258
• Molecular Formula: C24H32N6O3S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.23
• IUPAC Name: 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol
• SMILES: CCCN(CCC)c1nc(-c2ccc(Nc3nc(NC(CC)CO)ccc3[N+](=O)[O-])cc2)cs1
• InChI: InChI=1S/C24H32N6O3S/c1-4-13-29(14-5-2)24-27-20(16-34-24)17-7-9-19(10-8-17)26-23-21(30(32)33)11-12-22(28-23)25-18(6-3)15-31/h7-12,16,18,31H,4-6,13-15H2,1-3H3,(H2,25,26,28)
• InChIKey: ZWSJVXQERAPJKS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 116.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol?

The IUPAC name of 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol (CID 67995258) is 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol.

What is the SMILES notation for 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol?

The canonical SMILES for 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol is CCCN(CCC)c1nc(-c2ccc(Nc3nc(NC(CC)CO)ccc3[N+](=O)[O-])cc2)cs1.

What is the InChIKey of 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol?

The InChIKey is ZWSJVXQERAPJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-4-13-29(14-5-2)24-27-20(16-34-24)17-7-9-19(10-8-17)26-23-21(30(32)33)11-12-22(28-23)25-18(6-3)15-31/h7-12,16,18,31H,4-6,13-15H2,1-3H3,(H2,25,26,28).

What are the key properties of 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol?

2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol has a molecular weight of 484.63 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 67995258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).