[4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C20H21N5O3S2 — CID 95798497

IUPAC[4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCC(c2nc(-c3ccncc3)ncc2S(C)(=O)=O)CC1
InChIInChI=1S/C20H21N5O3S2/c1-13-18(29-12-23-13)20(26)25-9-5-14(6-10-25)17-16(30(2,27)28)11-22-19(24-17)15-3-7-21-8-4-15/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3
InChIKeyLMLHOVOETIOUKU-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.73
Rot. Bonds4

About [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 95798497) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID95798497
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name[4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCC(c2nc(-c3ccncc3)ncc2S(C)(=O)=O)CC1
InChIInChI=1S/C20H21N5O3S2/c1-13-18(29-12-23-13)20(26)25-9-5-14(6-10-25)17-16(30(2,27)28)11-22-19(24-17)15-3-7-21-8-4-15/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3
InChIKeyLMLHOVOETIOUKU-UHFFFAOYSA-N
XLogP2.73
TPSA106.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(5-methylsulfonyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 95798482
[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46954753
1-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 46965194
cyclopropyl-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965192
(4-methyl-1,3-thiazol-5-yl)-[(2R)-2-pyridin-4-ylmorpholin-4-yl]methanone
CID 124998940
[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 126889978
(4-methyl-1,3-thiazol-5-yl)-[4-(1,8-naphthyridin-2-yl)piperidin-1-yl]methanone
CID 155980501
[4-(5-methylsulfonyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798541
[4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 60957245
[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56818176
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 16669854
[4-[2-(4-methylpiperidin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95798605

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 95798497) is [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1CCC(c2nc(-c3ccncc3)ncc2S(C)(=O)=O)CC1.
What is the InChIKey of [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is LMLHOVOETIOUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-13-18(29-12-23-13)20(26)25-9-5-14(6-10-25)17-16(30(2,27)28)11-22-19(24-17)15-3-7-21-8-4-15/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3.
What are the key properties of [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 443.55 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfonyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95798497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).