1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C26H26FN5OS — CID 42170291

IUPAC1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3CCC[C@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)[nH]c2c1
InChIInChI=1S/C26H26FN5OS/c1-16-5-10-22-23(12-16)31-26(30-22)34-15-24(33)32-11-3-4-19(14-32)25-21(13-28-17(2)29-25)18-6-8-20(27)9-7-18/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyJXBGVQRNSFCMMG-IBGZPJMESA-N
MW475.59 g/mol
LogP5.27
Rot. Bonds5

About 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 42170291) has the molecular formula C26H26FN5OS and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID42170291
Molecular FormulaC26H26FN5OS
Molecular Weight475.59 g/mol
Exact Mass475.18
IUPAC Name1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3CCC[C@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)[nH]c2c1
InChIInChI=1S/C26H26FN5OS/c1-16-5-10-22-23(12-16)31-26(30-22)34-15-24(33)32-11-3-4-19(14-32)25-21(13-28-17(2)29-25)18-6-8-20(27)9-7-18/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyJXBGVQRNSFCMMG-IBGZPJMESA-N
XLogP5.27
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797
2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 45173372
1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 70719361
N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 45227218
1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 47091224
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 62875775
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9198117
methyl 2-[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45172998
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45232159
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2087301
2-(4-fluorophenyl)-1-[3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 16670305

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 42170291) is 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is Cc1ccc2nc(SCC(=O)N3CCC[C@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)[nH]c2c1.
What is the InChIKey of 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is JXBGVQRNSFCMMG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26FN5OS/c1-16-5-10-22-23(12-16)31-26(30-22)34-15-24(33)32-11-3-4-19(14-32)25-21(13-28-17(2)29-25)18-6-8-20(27)9-7-18/h5-10,12-13,19H,3-4,11,14-15H2,1-2H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 475.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 42170291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).