2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide

C18H21N3O3S — CID 3824726

IUPAC2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1Sc1ccc(NC(C)=O)nc1
InChIInChI=1S/C18H21N3O3S/c1-13(22)21-17-9-8-14(12-20-17)25-16-7-4-3-6-15(16)18(23)19-10-5-11-24-2/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeySEDXMCOGODDGDU-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.96
Rot. Bonds8

About 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide

2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide (PubChem CID 3824726) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide
PubChem CID3824726
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccccc1Sc1ccc(NC(C)=O)nc1
InChIInChI=1S/C18H21N3O3S/c1-13(22)21-17-9-8-14(12-20-17)25-16-7-4-3-6-15(16)18(23)19-10-5-11-24-2/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeySEDXMCOGODDGDU-UHFFFAOYSA-N
XLogP2.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide (CID 3824726) is 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccccc1Sc1ccc(NC(C)=O)nc1.
What is the InChIKey of 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is SEDXMCOGODDGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(22)21-17-9-8-14(12-20-17)25-16-7-4-3-6-15(16)18(23)19-10-5-11-24-2/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide?
2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 359.45 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetamido-3-pyridinyl)sulfanyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3824726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).