(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide

C21H34N2O3S — CID 125042996

IUPAC(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H34N2O3S/c1-5-17-9-6-7-13-23(17)14-8-12-22-21(24)16(2)27-18-10-11-19(25-3)20(15-18)26-4/h10-11,15-17H,5-9,12-14H2,1-4H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyTVMNZHMIRCCKJH-IRXDYDNUSA-N
MW394.58 g/mol
LogP3.96
Rot. Bonds10

About (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide (PubChem CID 125042996) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide
PubChem CID125042996
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H34N2O3S/c1-5-17-9-6-7-13-23(17)14-8-12-22-21(24)16(2)27-18-10-11-19(25-3)20(15-18)26-4/h10-11,15-17H,5-9,12-14H2,1-4H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyTVMNZHMIRCCKJH-IRXDYDNUSA-N
XLogP3.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 100744322
(2R)-N-(2-cyclohexylsulfanylethyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 92684572
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methylpropanamide
CID 99866850
2-(4-chlorophenyl)sulfanyl-N-[3-(2-ethylpiperidin-1-yl)propyl]butanamide
CID 132762741
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethylpiperidin-1-yl)propanamide
CID 109028142
N-[3-(2-ethylpiperidin-1-yl)propyl]cyclopentanecarboxamide
CID 133199610
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 30393573
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 125053679
(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
CID 125042983
(2R)-2-(3-chlorophenoxy)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 94018587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide (CID 125042996) is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide is CC[C@H]1CCCCN1CCCNC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide?
The InChIKey is TVMNZHMIRCCKJH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-5-17-9-6-7-13-23(17)14-8-12-22-21(24)16(2)27-18-10-11-19(25-3)20(15-18)26-4/h10-11,15-17H,5-9,12-14H2,1-4H3,(H,22,24)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide?
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide has a molecular weight of 394.58 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]propanamide is sourced from PubChem (CID 125042996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).