3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile

C22H22N4O2S — CID 25405433

IUPAC3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile
SMILESN#CCCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C22H22N4O2S/c23-11-6-12-26-19-10-5-4-9-18(19)24-22(26)29-20(17-7-2-1-3-8-17)21(27)25-13-15-28-16-14-25/h1-5,7-10,20H,6,12-16H2/t20-/m1/s1
InChIKeyABYIYWPDUDSZKS-HXUWFJFHSA-N
MW406.51 g/mol
LogP3.64
Rot. Bonds6

About 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile

3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile (PubChem CID 25405433) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile
PubChem CID25405433
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile
SMILESN#CCCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C22H22N4O2S/c23-11-6-12-26-19-10-5-4-9-18(19)24-22(26)29-20(17-7-2-1-3-8-17)21(27)25-13-15-28-16-14-25/h1-5,7-10,20H,6,12-16H2/t20-/m1/s1
InChIKeyABYIYWPDUDSZKS-HXUWFJFHSA-N
XLogP3.64
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 18199015
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25357550
2-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 27716286
6-bromo-3-ethyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 43031860
7-chloro-2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 40811720
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 36826912
1-morpholin-4-yl-2-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 17409352
(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40657342
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 41242828
2-(2-methylsulfanylbenzimidazol-1-yl)-1-morpholin-4-ylethanone
CID 601048

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile (CID 25405433) is 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile is N#CCCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc21.
What is the InChIKey of 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
The InChIKey is ABYIYWPDUDSZKS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O2S/c23-11-6-12-26-19-10-5-4-9-18(19)24-22(26)29-20(17-7-2-1-3-8-17)21(27)25-13-15-28-16-14-25/h1-5,7-10,20H,6,12-16H2/t20-/m1/s1.
What are the key properties of 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile?
3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile has a molecular weight of 406.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 25405433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).