1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C22H23N3OS — CID 95093556

IUPAC1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cccc(-c2nccc([C@H]3CCCN(C(=O)Cc4cccs4)C3)n2)c1
InChIInChI=1S/C22H23N3OS/c1-16-5-2-6-17(13-16)22-23-10-9-20(24-22)18-7-3-11-25(15-18)21(26)14-19-8-4-12-27-19/h2,4-6,8-10,12-13,18H,3,7,11,14-15H2,1H3/t18-/m0/s1
InChIKeyVODALTYYPZXRPL-SFHVURJKSA-N
MW377.51 g/mol
LogP4.46
Rot. Bonds4

About 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 95093556) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID95093556
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cccc(-c2nccc([C@H]3CCCN(C(=O)Cc4cccs4)C3)n2)c1
InChIInChI=1S/C22H23N3OS/c1-16-5-2-6-17(13-16)22-23-10-9-20(24-22)18-7-3-11-25(15-18)21(26)14-19-8-4-12-27-19/h2,4-6,8-10,12-13,18H,3,7,11,14-15H2,1H3/t18-/m0/s1
InChIKeyVODALTYYPZXRPL-SFHVURJKSA-N
XLogP4.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone 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

cyclopentyl-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093558
1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95094487
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95093752
1-[(3S)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 95809803
1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 16669953
N-(2,5-difluorophenyl)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide
CID 50844053
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110638509
3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093486
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70718470
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124975903

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 95093556) is 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is Cc1cccc(-c2nccc([C@H]3CCCN(C(=O)Cc4cccs4)C3)n2)c1.
What is the InChIKey of 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is VODALTYYPZXRPL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-16-5-2-6-17(13-16)22-23-10-9-20(24-22)18-7-3-11-25(15-18)21(26)14-19-8-4-12-27-19/h2,4-6,8-10,12-13,18H,3,7,11,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 377.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 95093556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).