(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide

C23H25N5O4S2 — CID 25357550

IUPAC(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H25N5O4S2/c1-17(33-23-26-20-5-2-3-6-21(20)28(23)12-4-11-24)22(29)25-18-7-9-19(10-8-18)34(30,31)27-13-15-32-16-14-27/h2-3,5-10,17H,4,12-16H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyYDSJEBYVCZGHLF-QGZVFWFLSA-N
MW499.62 g/mol
LogP3.09
Rot. Bonds8

About (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide

(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 25357550) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID25357550
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC Name(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H25N5O4S2/c1-17(33-23-26-20-5-2-3-6-21(20)28(23)12-4-11-24)22(29)25-18-7-9-19(10-8-18)34(30,31)27-13-15-32-16-14-27/h2-3,5-10,17H,4,12-16H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyYDSJEBYVCZGHLF-QGZVFWFLSA-N
XLogP3.09
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 25356296
(2R)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25363501
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 42975704
(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40785630
3-[2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanylbenzimidazol-1-yl]propanenitrile
CID 25405433
(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 41155896
N-(4-morpholin-4-ylsulfonylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518045
N-(4-acetamidophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 16526343
(2S)-2-cyclopentylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 7398211
(2R)-N-benzyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 41156539
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 42089259

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 25357550) is (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is C[C@@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is YDSJEBYVCZGHLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-17(33-23-26-20-5-2-3-6-21(20)28(23)12-4-11-24)22(29)25-18-7-9-19(10-8-18)34(30,31)27-13-15-32-16-14-27/h2-3,5-10,17H,4,12-16H2,1H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 499.62 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 25357550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).