4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide

C19H29N3O2S — CID 119536940

IUPAC4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide
SMILESCSCCC(NC(=O)Cc1ccccc1)C(=O)NCCC1CCNC1
InChIInChI=1S/C19H29N3O2S/c1-25-12-9-17(19(24)21-11-8-16-7-10-20-14-16)22-18(23)13-15-5-3-2-4-6-15/h2-6,16-17,20H,7-14H2,1H3,(H,21,24)(H,22,23)
InChIKeyAMCCFQNWATWRGE-UHFFFAOYSA-N
MW363.53 g/mol
LogP1.58
Rot. Bonds10

About 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide

4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide (PubChem CID 119536940) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide
PubChem CID119536940
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide
SMILESCSCCC(NC(=O)Cc1ccccc1)C(=O)NCCC1CCNC1
InChIInChI=1S/C19H29N3O2S/c1-25-12-9-17(19(24)21-11-8-16-7-10-20-14-16)22-18(23)13-15-5-3-2-4-6-15/h2-6,16-17,20H,7-14H2,1H3,(H,21,24)(H,22,23)
InChIKeyAMCCFQNWATWRGE-UHFFFAOYSA-N
XLogP1.58
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
CID 119463373
4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide
CID 119427928
N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride
CID 119556197
2-(3-methoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 55248998
2-(2-methylphenyl)-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]acetamide
CID 98571226
4-(3-fluorophenyl)-2-methyl-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
CID 119533848
2,2-dimethyl-3-phenyl-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119535148
N-[2-oxo-2-(2-piperidin-3-ylethylamino)ethyl]-2-phenylacetamide
CID 119555564
2-(4-benzylpiperidin-1-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide;dihydrochloride
CID 119535685
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 97170433
2-methoxy-2-phenyl-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119537685
2-(4-fluorophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119260587

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide?
The IUPAC name of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide (CID 119536940) is 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide?
The canonical SMILES for 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide is CSCCC(NC(=O)Cc1ccccc1)C(=O)NCCC1CCNC1.
What is the InChIKey of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide?
The InChIKey is AMCCFQNWATWRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-25-12-9-17(19(24)21-11-8-16-7-10-20-14-16)22-18(23)13-15-5-3-2-4-6-15/h2-6,16-17,20H,7-14H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide?
4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide has a molecular weight of 363.53 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide is sourced from PubChem (CID 119536940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).