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

C23H29ClN2O2S — CID 23560848

IUPAC4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CSCCNC(=O)C2CN(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)
InChIKeyNIZFRCUYUZDYOH-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.43
Rot. Bonds8

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

4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide (PubChem CID 23560848) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
PubChem CID23560848
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CSCCNC(=O)C2CN(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)
InChIKeyNIZFRCUYUZDYOH-UHFFFAOYSA-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 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide (CID 23560848) is 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide is COc1ccc(CSCCNC(=O)C2CN(C)CCC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is NIZFRCUYUZDYOH-UHFFFAOYSA-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).
What are the key properties of 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide?
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 4-(4-chlorophenyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 23560848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).