3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

C24H32N2OS — CID 125042550

IUPAC3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
SMILESCc1ccc(SCCC(=O)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1
InChIInChI=1S/C24H32N2OS/c1-18-6-12-23(13-7-18)28-16-14-24(27)25-20(3)21-8-10-22(11-9-21)26-15-4-5-19(2)17-26/h6-13,19-20H,4-5,14-17H2,1-3H3,(H,25,27)/t19-,20+/m0/s1
InChIKeySSXPPHLNVNBXTA-VQTJNVASSA-N
MW396.60 g/mol
LogP5.59
Rot. Bonds7

About 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (PubChem CID 125042550) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
PubChem CID125042550
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
SMILESCc1ccc(SCCC(=O)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1
InChIInChI=1S/C24H32N2OS/c1-18-6-12-23(13-7-18)28-16-14-24(27)25-20(3)21-8-10-22(11-9-21)26-15-4-5-19(2)17-26/h6-13,19-20H,4-5,14-17H2,1-3H3,(H,25,27)/t19-,20+/m0/s1
InChIKeySSXPPHLNVNBXTA-VQTJNVASSA-N
XLogP5.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfanyl-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132660585
4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125042875
3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132654688
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027
2-(4-ethylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125054369
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042583
(E)-3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132654537
3-(2-fluorophenyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 100513980
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125043959
2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 99970017
3-(3,4-dichlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 133220736

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (CID 125042550) is 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is Cc1ccc(SCCC(=O)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The InChIKey is SSXPPHLNVNBXTA-VQTJNVASSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-18-6-12-23(13-7-18)28-16-14-24(27)25-20(3)21-8-10-22(11-9-21)26-15-4-5-19(2)17-26/h6-13,19-20H,4-5,14-17H2,1-3H3,(H,25,27)/t19-,20+/m0/s1.
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide has a molecular weight of 396.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 125042550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).