6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C23H25N5O2S — CID 661570

IUPAC6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H25N5O2S/c1-23(2)11-15-16(12-24)22(31-14-20-25-18-5-3-4-6-19(18)26-20)27-21(17(15)13-30-23)28-7-9-29-10-8-28/h3-6H,7-11,13-14H2,1-2H3,(H,25,26)
InChIKeyIQFZBGZSJVSYIN-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.81
Rot. Bonds4

About 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 661570) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID661570
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H25N5O2S/c1-23(2)11-15-16(12-24)22(31-14-20-25-18-5-3-4-6-19(18)26-20)27-21(17(15)13-30-23)28-7-9-29-10-8-28/h3-6H,7-11,13-14H2,1-2H3,(H,25,26)
InChIKeyIQFZBGZSJVSYIN-UHFFFAOYSA-N
XLogP3.81
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 661570) is 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is IQFZBGZSJVSYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-23(2)11-15-16(12-24)22(31-14-20-25-18-5-3-4-6-19(18)26-20)27-21(17(15)13-30-23)28-7-9-29-10-8-28/h3-6H,7-11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 435.55 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-ylmethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 661570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).