N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide

C15H11ClN4O3S — CID 137442068

IUPACN-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ncc2[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClN4O3S/c16-13-4-9-10(5-17-13)20-15(19-9)24-6-14(21)18-8-1-2-11-12(3-8)23-7-22-11/h1-5H,6-7H2,(H,18,21)(H,19,20)
InChIKeyJVSJFBSKBRIWGT-UHFFFAOYSA-N
MW362.80 g/mol
LogP3.07
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide (PubChem CID 137442068) has the molecular formula C15H11ClN4O3S and a molecular weight of 362.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
PubChem CID137442068
Molecular FormulaC15H11ClN4O3S
Molecular Weight362.80 g/mol
Exact Mass362.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ncc2[nH]1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClN4O3S/c16-13-4-9-10(5-17-13)20-15(19-9)24-6-14(21)18-8-1-2-11-12(3-8)23-7-22-11/h1-5H,6-7H2,(H,18,21)(H,19,20)
InChIKeyJVSJFBSKBRIWGT-UHFFFAOYSA-N
XLogP3.07
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide (CID 137442068) is N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2cc(Cl)ncc2[nH]1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide?
The InChIKey is JVSJFBSKBRIWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3S/c16-13-4-9-10(5-17-13)20-15(19-9)24-6-14(21)18-8-1-2-11-12(3-8)23-7-22-11/h1-5H,6-7H2,(H,18,21)(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide has a molecular weight of 362.80 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 137442068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).