4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine

C25H32N4O5S2 — CID 46097828

IUPAC4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCOc1c(C)cnc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC2CCCO2)c1C
InChIInChI=1S/C25H32N4O5S2/c1-17-14-26-22(18(2)24(17)32-3)16-35-25-27-21-13-20(36(30,31)28-8-11-33-12-9-28)6-7-23(21)29(25)15-19-5-4-10-34-19/h6-7,13-14,19H,4-5,8-12,15-16H2,1-3H3
InChIKeyLXXGWZGDBLUDQJ-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.55
Rot. Bonds8

About 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine

4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 46097828) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
PubChem CID46097828
Molecular FormulaC25H32N4O5S2
Molecular Weight532.69 g/mol
Exact Mass532.18
IUPAC Name4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
SMILESCOc1c(C)cnc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC2CCCO2)c1C
InChIInChI=1S/C25H32N4O5S2/c1-17-14-26-22(18(2)24(17)32-3)16-35-25-27-21-13-20(36(30,31)28-8-11-33-12-9-28)6-7-23(21)29(25)15-19-5-4-10-34-19/h6-7,13-14,19H,4-5,8-12,15-16H2,1-3H3
InChIKeyLXXGWZGDBLUDQJ-UHFFFAOYSA-N
XLogP3.55
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-(oxolan-2-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46097827
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 92818789
4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
N-[2-[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92769036
1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 98394369
1-(oxolan-2-ylmethyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096059
2,6-dimethyl-4-[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]phenol
CID 136791714
1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096137

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine (CID 46097828) is 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine is COc1c(C)cnc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC2CCCO2)c1C.
What is the InChIKey of 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is LXXGWZGDBLUDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-17-14-26-22(18(2)24(17)32-3)16-35-25-27-21-13-20(36(30,31)28-8-11-33-12-9-28)6-7-23(21)29(25)15-19-5-4-10-34-19/h6-7,13-14,19H,4-5,8-12,15-16H2,1-3H3.
What are the key properties of 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 532.69 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 46097828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).