3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide

C16H18N2O2S — CID 2812946

IUPAC3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1ccc(SCCC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-14-2-4-15(5-3-14)21-11-8-16(19)18-12-13-6-9-17-10-7-13/h2-7,9-10H,8,11-12H2,1H3,(H,18,19)
InChIKeyMTLLGLKTMLNOGS-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.89
Rot. Bonds7

About 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide

3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 2812946) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
PubChem CID2812946
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1ccc(SCCC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-14-2-4-15(5-3-14)21-11-8-16(19)18-12-13-6-9-17-10-7-13/h2-7,9-10H,8,11-12H2,1H3,(H,18,19)
InChIKeyMTLLGLKTMLNOGS-UHFFFAOYSA-N
XLogP2.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide (CID 2812946) is 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide is COc1ccc(SCCC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is MTLLGLKTMLNOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-14-2-4-15(5-3-14)21-11-8-16(19)18-12-13-6-9-17-10-7-13/h2-7,9-10H,8,11-12H2,1H3,(H,18,19).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide?
3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 302.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 2812946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).