7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide

C20H22IN5O4S — CID 25070512

IUPAC7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide
SMILESNc1nccc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCC(=O)NO
InChIInChI=1S/C20H22IN5O4S/c21-12-9-14-15(30-11-29-14)10-16(12)31-20-24-18-13(6-7-23-19(18)22)26(20)8-4-2-1-3-5-17(27)25-28/h6-7,9-10,28H,1-5,8,11H2,(H2,22,23)(H,25,27)
InChIKeyIEZBQZOMTACJEB-UHFFFAOYSA-N
MW555.40 g/mol
LogP3.95
Rot. Bonds9

About 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide

7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide (PubChem CID 25070512) has the molecular formula C20H22IN5O4S and a molecular weight of 555.40 g/mol. Its IUPAC name is 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide
PubChem CID25070512
Molecular FormulaC20H22IN5O4S
Molecular Weight555.40 g/mol
Exact Mass555.04
IUPAC Name7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide
SMILESNc1nccc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCC(=O)NO
InChIInChI=1S/C20H22IN5O4S/c21-12-9-14-15(30-11-29-14)10-16(12)31-20-24-18-13(6-7-23-19(18)22)26(20)8-4-2-1-3-5-17(27)25-28/h6-7,9-10,28H,1-5,8,11H2,(H2,22,23)(H,25,27)
InChIKeyIEZBQZOMTACJEB-UHFFFAOYSA-N
XLogP3.95
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.40
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide (CID 25070512) is 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide is Nc1nccc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCC(=O)NO.
What is the InChIKey of 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide?
The InChIKey is IEZBQZOMTACJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN5O4S/c21-12-9-14-15(30-11-29-14)10-16(12)31-20-24-18-13(6-7-23-19(18)22)26(20)8-4-2-1-3-5-17(27)25-28/h6-7,9-10,28H,1-5,8,11H2,(H2,22,23)(H,25,27).
What are the key properties of 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide?
7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide has a molecular weight of 555.40 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 25070512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).