6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide

C25H24N4O5S — CID 87499263

IUPAC6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(c1ccccc1)O2)N(S)C(=O)c1ccc(CN2CCOCC2)nc1
InChIInChI=1S/C25H24N4O5S/c30-23(18-6-7-20(26-15-18)16-28-10-12-32-13-11-28)29(35)25(31)27-19-8-9-21-22(14-19)34-24(33-21)17-4-2-1-3-5-17/h1-9,14-15,24,35H,10-13,16H2,(H,27,31)
InChIKeyANZVKNLNEJCGNU-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.90
Rot. Bonds5

About 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide

6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide (PubChem CID 87499263) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide
PubChem CID87499263
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(c1ccccc1)O2)N(S)C(=O)c1ccc(CN2CCOCC2)nc1
InChIInChI=1S/C25H24N4O5S/c30-23(18-6-7-20(26-15-18)16-28-10-12-32-13-11-28)29(35)25(31)27-19-8-9-21-22(14-19)34-24(33-21)17-4-2-1-3-5-17/h1-9,14-15,24,35H,10-13,16H2,(H,27,31)
InChIKeyANZVKNLNEJCGNU-UHFFFAOYSA-N
XLogP3.90
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide?
The IUPAC name of 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide (CID 87499263) is 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide.
What is the SMILES notation for 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide?
The canonical SMILES for 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide is O=C(Nc1ccc2c(c1)OC(c1ccccc1)O2)N(S)C(=O)c1ccc(CN2CCOCC2)nc1.
What is the InChIKey of 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide?
The InChIKey is ANZVKNLNEJCGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c30-23(18-6-7-20(26-15-18)16-28-10-12-32-13-11-28)29(35)25(31)27-19-8-9-21-22(14-19)34-24(33-21)17-4-2-1-3-5-17/h1-9,14-15,24,35H,10-13,16H2,(H,27,31).
What are the key properties of 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide?
6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(morpholin-4-ylmethyl)-N-[(2-phenyl-1,3-benzodioxol-5-yl)carbamoyl]-N-sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 87499263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).