2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide

C18H19N3OS — CID 3132099

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide
SMILESCCC(Sc1nccn1C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H19N3OS/c1-3-16(23-18-19-11-12-21(18)2)17(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16H,3H2,1-2H3,(H,20,22)
InChIKeyBCHWASJQXLXOIW-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.08
Rot. Bonds5

About 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide

2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide (PubChem CID 3132099) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide
PubChem CID3132099
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide
SMILESCCC(Sc1nccn1C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H19N3OS/c1-3-16(23-18-19-11-12-21(18)2)17(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16H,3H2,1-2H3,(H,20,22)
InChIKeyBCHWASJQXLXOIW-UHFFFAOYSA-N
XLogP4.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide (CID 3132099) is 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide is CCC(Sc1nccn1C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide?
The InChIKey is BCHWASJQXLXOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-3-16(23-18-19-11-12-21(18)2)17(22)20-15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16H,3H2,1-2H3,(H,20,22).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide?
2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide has a molecular weight of 325.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide is sourced from PubChem (CID 3132099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).