N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride

C19H30ClN3O2S — CID 119556197

IUPACN-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NCCC1CCCNC1.Cl
InChIInChI=1S/C19H29N3O2S.ClH/c1-25-13-10-17(22-18(23)16-7-3-2-4-8-16)19(24)21-12-9-15-6-5-11-20-14-15;/h2-4,7-8,15,17,20H,5-6,9-14H2,1H3,(H,21,24)(H,22,23);1H
InChIKeyWDFSRPTWTIZRDH-UHFFFAOYSA-N
MW399.99 g/mol
LogP2.47
Rot. Bonds9

About N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride

N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride (PubChem CID 119556197) has the molecular formula C19H30ClN3O2S and a molecular weight of 399.99 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride
PubChem CID119556197
Molecular FormulaC19H30ClN3O2S
Molecular Weight399.99 g/mol
Exact Mass399.17
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NCCC1CCCNC1.Cl
InChIInChI=1S/C19H29N3O2S.ClH/c1-25-13-10-17(22-18(23)16-7-3-2-4-8-16)19(24)21-12-9-15-6-5-11-20-14-15;/h2-4,7-8,15,17,20H,5-6,9-14H2,1H3,(H,21,24)(H,22,23);1H
InChIKeyWDFSRPTWTIZRDH-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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-ylmethyl)butanamide;hydrochloride
CID 119463373
N-[4-methylsulfanyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119460361
N-[2-oxo-2-(2-piperidin-3-ylethylamino)ethyl]benzamide;hydrochloride
CID 119557882
N-[1-oxo-3-phenyl-1-(2-piperidin-3-ylethylamino)propan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119558045
N-[1-oxo-3-phenyl-1-(2-piperidin-3-ylethylamino)propan-2-yl]furan-2-carboxamide
CID 119557967
(2R)-2-(carbamoylamino)-N-(2-piperidin-3-ylethyl)pentanamide;hydrochloride
CID 119557860
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
2-benzylsulfanyl-N-(2-piperidin-3-ylethyl)propanamide
CID 119555725
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
4-methylsulfanyl-2-[(2-phenylacetyl)amino]-N-piperidin-3-ylbutanamide
CID 119427928
4-iodo-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119554925

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride (CID 119556197) is N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride is CSCCC(NC(=O)c1ccccc1)C(=O)NCCC1CCCNC1.Cl.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride?
The InChIKey is WDFSRPTWTIZRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.ClH/c1-25-13-10-17(22-18(23)16-7-3-2-4-8-16)19(24)21-12-9-15-6-5-11-20-14-15;/h2-4,7-8,15,17,20H,5-6,9-14H2,1H3,(H,21,24)(H,22,23);1H.
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride?
N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride has a molecular weight of 399.99 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119556197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).