2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide

C20H27N3OS — CID 55849326

IUPAC2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide
SMILESCCN(CC)c1ccc(CNC(=O)C(C)SCc2ccccc2)cn1
InChIInChI=1S/C20H27N3OS/c1-4-23(5-2)19-12-11-18(13-21-19)14-22-20(24)16(3)25-15-17-9-7-6-8-10-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,22,24)
InChIKeyWUAGWKPOGVVKCC-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.87
Rot. Bonds9

About 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide

2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide (PubChem CID 55849326) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide
PubChem CID55849326
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide
SMILESCCN(CC)c1ccc(CNC(=O)C(C)SCc2ccccc2)cn1
InChIInChI=1S/C20H27N3OS/c1-4-23(5-2)19-12-11-18(13-21-19)14-22-20(24)16(3)25-15-17-9-7-6-8-10-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,22,24)
InChIKeyWUAGWKPOGVVKCC-UHFFFAOYSA-N
XLogP3.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119846374
(2R)-N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-pyrazol-1-ylpropanamide
CID 94176903
(2S)-N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-pyrazol-1-ylpropanamide
CID 94176904
(2S)-2-benzylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 676358
2-benzylsulfanyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 47046949
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56539953
1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952107
(2R)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 94750528
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454346
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
CID 55964551

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide (CID 55849326) is 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide is CCN(CC)c1ccc(CNC(=O)C(C)SCc2ccccc2)cn1.
What is the InChIKey of 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide?
The InChIKey is WUAGWKPOGVVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-4-23(5-2)19-12-11-18(13-21-19)14-22-20(24)16(3)25-15-17-9-7-6-8-10-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,22,24).
What are the key properties of 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide?
2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide has a molecular weight of 357.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 55849326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).