N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide

C18H22N2OS — CID 51963299

IUPACN-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
SMILESCCC[C@H](NC(=O)CSCc1ccncc1)c1ccccc1
InChIInChI=1S/C18H22N2OS/c1-2-6-17(16-7-4-3-5-8-16)20-18(21)14-22-13-15-9-11-19-12-10-15/h3-5,7-12,17H,2,6,13-14H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyJBXWWJOMHDSXTB-KRWDZBQOSA-N
MW314.45 g/mol
LogP3.97
Rot. Bonds8

About N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide

N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide (PubChem CID 51963299) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
PubChem CID51963299
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC NameN-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
SMILESCCC[C@H](NC(=O)CSCc1ccncc1)c1ccccc1
InChIInChI=1S/C18H22N2OS/c1-2-6-17(16-7-4-3-5-8-16)20-18(21)14-22-13-15-9-11-19-12-10-15/h3-5,7-12,17H,2,6,13-14H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyJBXWWJOMHDSXTB-KRWDZBQOSA-N
XLogP3.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565
N-[(1R)-1-(2-methoxyphenyl)propyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 94180156
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
2-(4-bromophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 18290915
3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide
CID 87044822
1-phenylbutylurea
CID 2852079
N-[(1R)-2-imidazol-1-yl-1-phenylethyl]-2-propylsulfanylacetamide
CID 124845301
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 51184247
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 7522794
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7518837

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide (CID 51963299) is N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide is CCC[C@H](NC(=O)CSCc1ccncc1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The InChIKey is JBXWWJOMHDSXTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-6-17(16-7-4-3-5-8-16)20-18(21)14-22-13-15-9-11-19-12-10-15/h3-5,7-12,17H,2,6,13-14H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide?
N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide has a molecular weight of 314.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 51963299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).