[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

C25H24N4OS2 — CID 42190336

IUPAC[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3csc(-c4cccs4)n3)C2)c1
InChIInChI=1S/C25H24N4OS2/c1-16-6-3-7-18(12-16)20-13-26-17(2)27-23(20)19-8-4-10-29(14-19)25(30)21-15-32-24(28-21)22-9-5-11-31-22/h3,5-7,9,11-13,15,19H,4,8,10,14H2,1-2H3/t19-/m1/s1
InChIKeyWYUJNBHYWJBYNX-LJQANCHMSA-N
MW460.63 g/mol
LogP5.97
Rot. Bonds4

About [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone

[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 42190336) has the molecular formula C25H24N4OS2 and a molecular weight of 460.63 g/mol. Its IUPAC name is [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID42190336
Molecular FormulaC25H24N4OS2
Molecular Weight460.63 g/mol
Exact Mass460.14
IUPAC Name[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3csc(-c4cccs4)n3)C2)c1
InChIInChI=1S/C25H24N4OS2/c1-16-6-3-7-18(12-16)20-13-26-17(2)27-23(20)19-8-4-10-29(14-19)25(30)21-15-32-24(28-21)22-9-5-11-31-22/h3,5-7,9,11-13,15,19H,4,8,10,14H2,1-2H3/t19-/m1/s1
InChIKeyWYUJNBHYWJBYNX-LJQANCHMSA-N
XLogP5.97
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 26354732
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45186604
[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 42162188
(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one
CID 45211994
1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 45178854
(3-ethyl-1-methylpyrazol-5-yl)-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45190133
(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 45189466
[(3S)-3-hydroxypiperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 107224496
(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 45190662
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 62357457
1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 16669953
[(3R)-3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 92565297

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone (CID 42190336) is [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3csc(-c4cccs4)n3)C2)c1.
What is the InChIKey of [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is WYUJNBHYWJBYNX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24N4OS2/c1-16-6-3-7-18(12-16)20-13-26-17(2)27-23(20)19-8-4-10-29(14-19)25(30)21-15-32-24(28-21)22-9-5-11-31-22/h3,5-7,9,11-13,15,19H,4,8,10,14H2,1-2H3/t19-/m1/s1.
What are the key properties of [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone?
[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 460.63 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 42190336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).