2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide

C28H33N3OS — CID 11712292

IUPAC2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Sc3ccccn3)cc2)CC1
InChIInChI=1S/C28H33N3OS/c1-20(2)28(32)30-24-10-7-21(3)26(18-24)23-13-16-31(17-14-23)19-22-8-11-25(12-9-22)33-27-6-4-5-15-29-27/h4-12,15,18,20,23H,13-14,16-17,19H2,1-3H3,(H,30,32)
InChIKeyOBBPJZQBXRQHKG-UHFFFAOYSA-N
MW459.66 g/mol
LogP6.52
Rot. Bonds7

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

2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 11712292) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
PubChem CID11712292
Molecular FormulaC28H33N3OS
Molecular Weight459.66 g/mol
Exact Mass459.23
IUPAC Name2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Sc3ccccn3)cc2)CC1
InChIInChI=1S/C28H33N3OS/c1-20(2)28(32)30-24-10-7-21(3)26(18-24)23-13-16-31(17-14-23)19-22-8-11-25(12-9-22)33-27-6-4-5-15-29-27/h4-12,15,18,20,23H,13-14,16-17,19H2,1-3H3,(H,30,32)
InChIKeyOBBPJZQBXRQHKG-UHFFFAOYSA-N
XLogP6.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide
CID 69404862
N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
CID 69116066
(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
CID 11685202
N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
CID 11720107
N-[2,4-difluoro-5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]-2-methylpropanamide;2-methylpropane
CID 143552380
methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
CID 24753167
N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide
CID 11699065
4-(2-methylpropanoylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 55858736
benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
CID 69217729
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049346
N-[3-[1-[[4-(4-tert-butyl-1,3-thiazol-2-yl)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048888

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide (CID 11712292) is 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide is Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Sc3ccccn3)cc2)CC1.
What is the InChIKey of 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide?
The InChIKey is OBBPJZQBXRQHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-20(2)28(32)30-24-10-7-21(3)26(18-24)23-13-16-31(17-14-23)19-22-8-11-25(12-9-22)33-27-6-4-5-15-29-27/h4-12,15,18,20,23H,13-14,16-17,19H2,1-3H3,(H,30,32).
What are the key properties of 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide?
2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 459.66 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 11712292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).