2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide

C30H36N2OS — CID 69404862

IUPAC2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCc2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C30H36N2OS/c1-22(2)30(33)31-26-12-9-23(3)29(21-26)25-16-19-32(20-17-25)18-15-24-10-13-28(14-11-24)34-27-7-5-4-6-8-27/h4-14,21-22,25H,15-20H2,1-3H3,(H,31,33)
InChIKeySZKJIDRBCPMAMQ-UHFFFAOYSA-N
MW472.70 g/mol
LogP7.16
Rot. Bonds8

About 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide

2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 69404862) has the molecular formula C30H36N2OS and a molecular weight of 472.70 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide
PubChem CID69404862
Molecular FormulaC30H36N2OS
Molecular Weight472.70 g/mol
Exact Mass472.25
IUPAC Name2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(CCc2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C30H36N2OS/c1-22(2)30(33)31-26-12-9-23(3)29(21-26)25-16-19-32(20-17-25)18-15-24-10-13-28(14-11-24)34-27-7-5-4-6-8-27/h4-14,21-22,25H,15-20H2,1-3H3,(H,31,33)
InChIKeySZKJIDRBCPMAMQ-UHFFFAOYSA-N
XLogP7.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide (CID 69404862) is 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide is Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCc2ccc(Sc3ccccc3)cc2)CC1.
What is the InChIKey of 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide?
The InChIKey is SZKJIDRBCPMAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2OS/c1-22(2)30(33)31-26-12-9-23(3)29(21-26)25-16-19-32(20-17-25)18-15-24-10-13-28(14-11-24)34-27-7-5-4-6-8-27/h4-14,21-22,25H,15-20H2,1-3H3,(H,31,33).
What are the key properties of 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide?
2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 472.70 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 69404862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).