3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide

C21H25ClN6O2 — CID 155989889

IUPAC3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide
SMILESCN(CC1(O)CCCN(c2cnccn2)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H25ClN6O2/c1-27(13-21(30)7-2-10-28(14-21)19-12-23-8-9-24-19)20(29)6-5-18-25-16-4-3-15(22)11-17(16)26-18/h3-4,8-9,11-12,30H,2,5-7,10,13-14H2,1H3,(H,25,26)
InChIKeyHTTPTGUDARKJQP-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.43
Rot. Bonds6

About 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide

3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide (PubChem CID 155989889) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide
PubChem CID155989889
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide
SMILESCN(CC1(O)CCCN(c2cnccn2)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H25ClN6O2/c1-27(13-21(30)7-2-10-28(14-21)19-12-23-8-9-24-19)20(29)6-5-18-25-16-4-3-15(22)11-17(16)26-18/h3-4,8-9,11-12,30H,2,5-7,10,13-14H2,1H3,(H,25,26)
InChIKeyHTTPTGUDARKJQP-UHFFFAOYSA-N
XLogP2.43
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide (CID 155989889) is 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide is CN(CC1(O)CCCN(c2cnccn2)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide?
The InChIKey is HTTPTGUDARKJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-27(13-21(30)7-2-10-28(14-21)19-12-23-8-9-24-19)20(29)6-5-18-25-16-4-3-15(22)11-17(16)26-18/h3-4,8-9,11-12,30H,2,5-7,10,13-14H2,1H3,(H,25,26).
What are the key properties of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide?
3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide has a molecular weight of 428.92 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 155989889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).