2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C22H26N4OS — CID 1432378

IUPAC2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1cc2nc(-c3cccnc3SCC(=O)N3CCCC[C@@H]3C)[nH]c2cc1C
InChIInChI=1S/C22H26N4OS/c1-14-11-18-19(12-15(14)2)25-21(24-18)17-8-6-9-23-22(17)28-13-20(27)26-10-5-4-7-16(26)3/h6,8-9,11-12,16H,4-5,7,10,13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyKBEVSHHROXVOSB-INIZCTEOSA-N
MW394.54 g/mol
LogP4.73
Rot. Bonds4

About 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 1432378) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID1432378
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1cc2nc(-c3cccnc3SCC(=O)N3CCCC[C@@H]3C)[nH]c2cc1C
InChIInChI=1S/C22H26N4OS/c1-14-11-18-19(12-15(14)2)25-21(24-18)17-8-6-9-23-22(17)28-13-20(27)26-10-5-4-7-16(26)3/h6,8-9,11-12,16H,4-5,7,10,13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyKBEVSHHROXVOSB-INIZCTEOSA-N
XLogP4.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 1432378) is 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is Cc1cc2nc(-c3cccnc3SCC(=O)N3CCCC[C@@H]3C)[nH]c2cc1C.
What is the InChIKey of 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is KBEVSHHROXVOSB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-14-11-18-19(12-15(14)2)25-21(24-18)17-8-6-9-23-22(17)28-13-20(27)26-10-5-4-7-16(26)3/h6,8-9,11-12,16H,4-5,7,10,13H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 394.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1432378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).