[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone

C26H27N3O2S — CID 44523871

IUPAC[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(C(=O)N5CCCCC5C(C)O)c4)s3)nc12
InChIInChI=1S/C26H27N3O2S/c1-16-7-5-10-20-24(16)28-25(27-20)23-13-12-22(32-23)18-8-6-9-19(15-18)26(31)29-14-4-3-11-21(29)17(2)30/h5-10,12-13,15,17,21,30H,3-4,11,14H2,1-2H3,(H,27,28)
InChIKeyFEONNFNUMJIIFV-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.64
Rot. Bonds4

About [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone

[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone (PubChem CID 44523871) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone
PubChem CID44523871
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(C(=O)N5CCCCC5C(C)O)c4)s3)nc12
InChIInChI=1S/C26H27N3O2S/c1-16-7-5-10-20-24(16)28-25(27-20)23-13-12-22(32-23)18-8-6-9-19(15-18)26(31)29-14-4-3-11-21(29)17(2)30/h5-10,12-13,15,17,21,30H,3-4,11,14H2,1-2H3,(H,27,28)
InChIKeyFEONNFNUMJIIFV-UHFFFAOYSA-N
XLogP5.64
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine
CID 44517643
N-cyclohexyl-1-(2-hydroxyethyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10224336
(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(6-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 118709962
6-methyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466120
2-(7-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
CID 141466125
2-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466171
2-(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466203
6-fluoro-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 141466205
6-fluoro-2-(7-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466206
2-(7-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
CID 141466213
6-fluoro-2-(7-propyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466229
2-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466233

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone?
The IUPAC name of [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone (CID 44523871) is [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone.
What is the SMILES notation for [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone?
The canonical SMILES for [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone is Cc1cccc2[nH]c(-c3ccc(-c4cccc(C(=O)N5CCCCC5C(C)O)c4)s3)nc12.
What is the InChIKey of [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone?
The InChIKey is FEONNFNUMJIIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-16-7-5-10-20-24(16)28-25(27-20)23-13-12-22(32-23)18-8-6-9-19(15-18)26(31)29-14-4-3-11-21(29)17(2)30/h5-10,12-13,15,17,21,30H,3-4,11,14H2,1-2H3,(H,27,28).
What are the key properties of [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone?
[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone has a molecular weight of 445.59 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanone is sourced from PubChem (CID 44523871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).