3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide

C14H21N3O2S — CID 87044822

IUPAC3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide
SMILESCCC(C)C(NC(=O)CSCc1ccncc1)C(N)=O
InChIInChI=1S/C14H21N3O2S/c1-3-10(2)13(14(15)19)17-12(18)9-20-8-11-4-6-16-7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyVUEXBDQTOKOUNJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.33
Rot. Bonds8

About 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide

3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide (PubChem CID 87044822) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide
PubChem CID87044822
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide
SMILESCCC(C)C(NC(=O)CSCc1ccncc1)C(N)=O
InChIInChI=1S/C14H21N3O2S/c1-3-10(2)13(14(15)19)17-12(18)9-20-8-11-4-6-16-7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyVUEXBDQTOKOUNJ-UHFFFAOYSA-N
XLogP1.33
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
N-[(1R)-1-(2-methoxyphenyl)propyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 94180156
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 94816754
N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 51963299
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
methyl 3-methyl-2-(2-pyridin-4-ylethylamino)pentanoate
CID 126813614
2-[(4-methylphenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94016651
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide?
The IUPAC name of 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide (CID 87044822) is 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide.
What is the SMILES notation for 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide?
The canonical SMILES for 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide is CCC(C)C(NC(=O)CSCc1ccncc1)C(N)=O.
What is the InChIKey of 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide?
The InChIKey is VUEXBDQTOKOUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-10(2)13(14(15)19)17-12(18)9-20-8-11-4-6-16-7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide?
3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide has a molecular weight of 295.41 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide is sourced from PubChem (CID 87044822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).