2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide

C16H18N2OS — CID 47099586

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1cccc(CSCC(=O)NCc2ccncc2)c1
InChIInChI=1S/C16H18N2OS/c1-13-3-2-4-15(9-13)11-20-12-16(19)18-10-14-5-7-17-8-6-14/h2-9H,10-12H2,1H3,(H,18,19)
InChIKeyDULMLHYFCSVACA-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.94
Rot. Bonds6

About 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide

2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 47099586) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID47099586
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1cccc(CSCC(=O)NCc2ccncc2)c1
InChIInChI=1S/C16H18N2OS/c1-13-3-2-4-15(9-13)11-20-12-16(19)18-10-14-5-7-17-8-6-14/h2-9H,10-12H2,1H3,(H,18,19)
InChIKeyDULMLHYFCSVACA-UHFFFAOYSA-N
XLogP2.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-N-[(2-phenylmethoxy-4-pyridinyl)methyl]acetamide
CID 55707046
2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
CID 55749580
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55900343
2-(3-methylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 108999782
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
2-[(3-methylphenyl)methylsulfanyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 39003307
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 34165656
N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 111447960

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide (CID 47099586) is 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide is Cc1cccc(CSCC(=O)NCc2ccncc2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is DULMLHYFCSVACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-13-3-2-4-15(9-13)11-20-12-16(19)18-10-14-5-7-17-8-6-14/h2-9H,10-12H2,1H3,(H,18,19).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 286.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 47099586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).