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

C24H32N6O3S — CID 67995258

IUPAC2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol
SMILESCCCN(CCC)c1nc(-c2ccc(Nc3nc(NC(CC)CO)ccc3[N+](=O)[O-])cc2)cs1
InChIInChI=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)
InChIKeyZWSJVXQERAPJKS-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.67
Rot. Bonds13

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 Name2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol
PubChem CID67995258
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol
SMILESCCCN(CCC)c1nc(-c2ccc(Nc3nc(NC(CC)CO)ccc3[N+](=O)[O-])cc2)cs1
InChIInChI=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)
InChIKeyZWSJVXQERAPJKS-UHFFFAOYSA-N
XLogP5.67
TPSA116.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).