(3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide

C23H29ClN2O2S — CID 59866343

IUPAC(3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CSCCNC(=O)[C@@H]2CN(C)CCC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H29ClN2O2S/c1-26-13-11-21(18-5-7-19(24)8-6-18)22(15-26)23(27)25-12-14-29-16-17-3-9-20(28-2)10-4-17/h3-10,21-22H,11-16H2,1-2H3,(H,25,27)/t21?,22-/m1/s1
InChIKeyNIZFRCUYUZDYOH-FOIFJWKZSA-N
MW433.02 g/mol
LogP4.43
Rot. Bonds8

About (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide

(3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide (PubChem CID 59866343) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
PubChem CID59866343
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name(3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CSCCNC(=O)[C@@H]2CN(C)CCC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H29ClN2O2S/c1-26-13-11-21(18-5-7-19(24)8-6-18)22(15-26)23(27)25-12-14-29-16-17-3-9-20(28-2)10-4-17/h3-10,21-22H,11-16H2,1-2H3,(H,25,27)/t21?,22-/m1/s1
InChIKeyNIZFRCUYUZDYOH-FOIFJWKZSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide (CID 59866343) is (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide is COc1ccc(CSCCNC(=O)[C@@H]2CN(C)CCC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is NIZFRCUYUZDYOH-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-26-13-11-21(18-5-7-19(24)8-6-18)22(15-26)23(27)25-12-14-29-16-17-3-9-20(28-2)10-4-17/h3-10,21-22H,11-16H2,1-2H3,(H,25,27)/t21?,22-/m1/s1.
What are the key properties of (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
(3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 433.02 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 59866343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).