1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C19H22N4OS — CID 95872428

IUPAC1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cs1
InChIInChI=1S/C19H22N4OS/c1-13-20-15(12-25-13)10-19(24)23-8-4-5-14(11-23)9-18-21-16-6-2-3-7-17(16)22-18/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyBEQSXNFRFRKPHF-CQSZACIVSA-N
MW354.48 g/mol
LogP3.35
Rot. Bonds4

About 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 95872428) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID95872428
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cs1
InChIInChI=1S/C19H22N4OS/c1-13-20-15(12-25-13)10-19(24)23-8-4-5-14(11-23)9-18-21-16-6-2-3-7-17(16)22-18/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyBEQSXNFRFRKPHF-CQSZACIVSA-N
XLogP3.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 121499720
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96581228
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 95227399
1-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 97128087
1-[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110113166
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 72847798
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97123728
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97131598
formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 171324865
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 70781186
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 70741520

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 95872428) is 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cs1.
What is the InChIKey of 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is BEQSXNFRFRKPHF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-20-15(12-25-13)10-19(24)23-8-4-5-14(11-23)9-18-21-16-6-2-3-7-17(16)22-18/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 354.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 95872428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).