3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile

C22H24N4O3S2 — CID 46096075

IUPAC3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCCn1c(SCc2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H24N4O3S2/c1-2-8-26-21-7-6-19(31(27,28)25-9-11-29-12-10-25)14-20(21)24-22(26)30-16-18-5-3-4-17(13-18)15-23/h3-7,13-14H,2,8-12,16H2,1H3
InChIKeyKYCHLNVBRRYXTB-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.63
Rot. Bonds7

About 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile

3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 46096075) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID46096075
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCCn1c(SCc2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H24N4O3S2/c1-2-8-26-21-7-6-19(31(27,28)25-9-11-29-12-10-25)14-20(21)24-22(26)30-16-18-5-3-4-17(13-18)15-23/h3-7,13-14H,2,8-12,16H2,1H3
InChIKeyKYCHLNVBRRYXTB-UHFFFAOYSA-N
XLogP3.63
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225
3-[[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 46096297
3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773382
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096398
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114
methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
CID 40606737
4-[3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-morpholin-4-ylsulfonylbenzimidazol-1-yl]propyl]morpholine
CID 46096215
4-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967

Frequently Asked Questions

What is the IUPAC name of 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile (CID 46096075) is 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile is CCCn1c(SCc2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is KYCHLNVBRRYXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-2-8-26-21-7-6-19(31(27,28)25-9-11-29-12-10-25)14-20(21)24-22(26)30-16-18-5-3-4-17(13-18)15-23/h3-7,13-14H,2,8-12,16H2,1H3.
What are the key properties of 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 456.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 46096075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).