2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride

C26H31ClN4OS2 — CID 19963105

IUPAC2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride
SMILESCc1c(SC2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1.Cl.O
InChIInChI=1S/C26H28N4S2.ClH.H2O/c1-19-24(18-31-26-28-22-9-5-6-10-23(22)29-26)27-14-11-25(19)32-21-12-15-30(16-13-21)17-20-7-3-2-4-8-20;;/h2-11,14,21H,12-13,15-18H2,1H3,(H,28,29);1H;1H2
InChIKeyGGYAMVZZOFEGMA-UHFFFAOYSA-N
MW515.15 g/mol
LogP5.91
Rot. Bonds7

About 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride

2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride (PubChem CID 19963105) has the molecular formula C26H31ClN4OS2 and a molecular weight of 515.15 g/mol. Its IUPAC name is 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride
PubChem CID19963105
Molecular FormulaC26H31ClN4OS2
Molecular Weight515.15 g/mol
Exact Mass514.16
IUPAC Name2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride
SMILESCc1c(SC2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1.Cl.O
InChIInChI=1S/C26H28N4S2.ClH.H2O/c1-19-24(18-31-26-28-22-9-5-6-10-23(22)29-26)27-14-11-25(19)32-21-12-15-30(16-13-21)17-20-7-3-2-4-8-20;;/h2-11,14,21H,12-13,15-18H2,1H3,(H,28,29);1H;1H2
InChIKeyGGYAMVZZOFEGMA-UHFFFAOYSA-N
XLogP5.91
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.15
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride?
The IUPAC name of 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride (CID 19963105) is 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride.
What is the SMILES notation for 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride?
The canonical SMILES for 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride is Cc1c(SC2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1.Cl.O.
What is the InChIKey of 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride?
The InChIKey is GGYAMVZZOFEGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4S2.ClH.H2O/c1-19-24(18-31-26-28-22-9-5-6-10-23(22)29-26)27-14-11-25(19)32-21-12-15-30(16-13-21)17-20-7-3-2-4-8-20;;/h2-11,14,21H,12-13,15-18H2,1H3,(H,28,29);1H;1H2.
What are the key properties of 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride?
2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride has a molecular weight of 515.15 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride is sourced from PubChem (CID 19963105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).