2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole

C22H27N3OS — CID 58010411

IUPAC2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole
SMILESCC(C)(C)c1nc2cc(Sc3cccnc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H27N3OS/c1-22(2,3)21-24-19-13-17(27-18-5-4-10-23-14-18)6-7-20(19)25(21)15-16-8-11-26-12-9-16/h4-7,10,13-14,16H,8-9,11-12,15H2,1-3H3
InChIKeyGEKLFUOJFQWSRZ-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.31
Rot. Bonds4

About 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole

2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole (PubChem CID 58010411) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole
PubChem CID58010411
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole
SMILESCC(C)(C)c1nc2cc(Sc3cccnc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H27N3OS/c1-22(2,3)21-24-19-13-17(27-18-5-4-10-23-14-18)6-7-20(19)25(21)15-16-8-11-26-12-9-16/h4-7,10,13-14,16H,8-9,11-12,15H2,1-3H3
InChIKeyGEKLFUOJFQWSRZ-UHFFFAOYSA-N
XLogP5.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole?
The IUPAC name of 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole (CID 58010411) is 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole.
What is the SMILES notation for 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole?
The canonical SMILES for 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole is CC(C)(C)c1nc2cc(Sc3cccnc3)ccc2n1CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole?
The InChIKey is GEKLFUOJFQWSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-22(2,3)21-24-19-13-17(27-18-5-4-10-23-14-18)6-7-20(19)25(21)15-16-8-11-26-12-9-16/h4-7,10,13-14,16H,8-9,11-12,15H2,1-3H3.
What are the key properties of 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole?
2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole has a molecular weight of 381.55 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyridin-3-ylsulfanylbenzimidazole is sourced from PubChem (CID 58010411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).