4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride

C19H30ClN3O2S — CID 119463373

IUPAC4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
SMILESCSCCC(NC(=O)Cc1ccccc1)C(=O)NCC1CCCNC1.Cl
InChIInChI=1S/C19H29N3O2S.ClH/c1-25-11-9-17(19(24)21-14-16-8-5-10-20-13-16)22-18(23)12-15-6-3-2-4-7-15;/h2-4,6-7,16-17,20H,5,8-14H2,1H3,(H,21,24)(H,22,23);1H
InChIKeyINHJZXXQDBRXLU-UHFFFAOYSA-N
MW399.99 g/mol
LogP2.00
Rot. Bonds9

About 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride

4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride (PubChem CID 119463373) has the molecular formula C19H30ClN3O2S and a molecular weight of 399.99 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
PubChem CID119463373
Molecular FormulaC19H30ClN3O2S
Molecular Weight399.99 g/mol
Exact Mass399.17
IUPAC Name4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
SMILESCSCCC(NC(=O)Cc1ccccc1)C(=O)NCC1CCCNC1.Cl
InChIInChI=1S/C19H29N3O2S.ClH/c1-25-11-9-17(19(24)21-14-16-8-5-10-20-13-16)22-18(23)12-15-6-3-2-4-7-15;/h2-4,6-7,16-17,20H,5,8-14H2,1H3,(H,21,24)(H,22,23);1H
InChIKeyINHJZXXQDBRXLU-UHFFFAOYSA-N
XLogP2.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119536940
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-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119460361
N-[1-oxo-3-phenyl-1-(piperidin-3-ylmethylamino)propan-2-yl]furan-2-carboxamide;hydrochloride
CID 119462989
2-benzyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462305
2-phenoxy-2-phenyl-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119461962
2-(3-bromophenyl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 75417754
2-(3-iodophenyl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119460923
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
1-(2-phenylethyl)-3-[[(3S)-piperidin-3-yl]methyl]urea;hydrochloride
CID 165429715

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride?
The IUPAC name of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride (CID 119463373) is 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride?
The canonical SMILES for 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride is CSCCC(NC(=O)Cc1ccccc1)C(=O)NCC1CCCNC1.Cl.
What is the InChIKey of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride?
The InChIKey is INHJZXXQDBRXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.ClH/c1-25-11-9-17(19(24)21-14-16-8-5-10-20-13-16)22-18(23)12-15-6-3-2-4-7-15;/h2-4,6-7,16-17,20H,5,8-14H2,1H3,(H,21,24)(H,22,23);1H.
What are the key properties of 4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride?
4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-(piperidin-3-ylmethyl)butanamide;hydrochloride has a molecular weight of 399.99 g/mol, XLogP of 2.00, 9 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-(piperidin-3-ylmethyl)butanamide;hydrochloride is sourced from PubChem (CID 119463373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).