4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide

C19H21IN6O4S — CID 25071476

IUPAC4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide
SMILESNc1nccc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCCCC(=O)NO
InChIInChI=1S/C19H21IN6O4S/c20-11-8-13-14(30-10-29-13)9-15(11)31-19-24-17-12(3-5-23-18(17)21)26(19)7-6-22-4-1-2-16(27)25-28/h3,5,8-9,22,28H,1-2,4,6-7,10H2,(H2,21,23)(H,25,27)
InChIKeyVCRBVKGYMZMPKR-UHFFFAOYSA-N
MW556.39 g/mol
LogP2.37
Rot. Bonds9

About 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide

4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide (PubChem CID 25071476) has the molecular formula C19H21IN6O4S and a molecular weight of 556.39 g/mol. Its IUPAC name is 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide
PubChem CID25071476
Molecular FormulaC19H21IN6O4S
Molecular Weight556.39 g/mol
Exact Mass556.04
IUPAC Name4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide
SMILESNc1nccc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCCCC(=O)NO
InChIInChI=1S/C19H21IN6O4S/c20-11-8-13-14(30-10-29-13)9-15(11)31-19-24-17-12(3-5-23-18(17)21)26(19)7-6-22-4-1-2-16(27)25-28/h3,5,8-9,22,28H,1-2,4,6-7,10H2,(H2,21,23)(H,25,27)
InChIKeyVCRBVKGYMZMPKR-UHFFFAOYSA-N
XLogP2.37
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.39
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide?
The IUPAC name of 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide (CID 25071476) is 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide.
What is the SMILES notation for 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide?
The canonical SMILES for 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide is Nc1nccc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCCCC(=O)NO.
What is the InChIKey of 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide?
The InChIKey is VCRBVKGYMZMPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN6O4S/c20-11-8-13-14(30-10-29-13)9-15(11)31-19-24-17-12(3-5-23-18(17)21)26(19)7-6-22-4-1-2-16(27)25-28/h3,5,8-9,22,28H,1-2,4,6-7,10H2,(H2,21,23)(H,25,27).
What are the key properties of 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide?
4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide has a molecular weight of 556.39 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethylamino]-N-hydroxybutanamide is sourced from PubChem (CID 25071476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).