N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide

C21H22N4O2S — CID 55523486

IUPACN-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccc2nc(SC(C)C(=O)N(CCC#N)c3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C21H22N4O2S/c1-14-5-7-16(8-6-14)25(12-4-11-22)20(26)15(2)28-21-23-18-10-9-17(27-3)13-19(18)24-21/h5-10,13,15H,4,12H2,1-3H3,(H,23,24)
InChIKeyBPCPPDHXJIKDRJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.31
Rot. Bonds7

About N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide

N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 55523486) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID55523486
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccc2nc(SC(C)C(=O)N(CCC#N)c3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C21H22N4O2S/c1-14-5-7-16(8-6-14)25(12-4-11-22)20(26)15(2)28-21-23-18-10-9-17(27-3)13-19(18)24-21/h5-10,13,15H,4,12H2,1-3H3,(H,23,24)
InChIKeyBPCPPDHXJIKDRJ-UHFFFAOYSA-N
XLogP4.31
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 4817796
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7225808
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4817806
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 75692406
(2S)-N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7812820
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46620838
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 41189981
methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597007
N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide
CID 122135803
N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
CID 76915209
N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7896485
(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
CID 40668059

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide (CID 55523486) is N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide is COc1ccc2nc(SC(C)C(=O)N(CCC#N)c3ccc(C)cc3)[nH]c2c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is BPCPPDHXJIKDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-5-7-16(8-6-14)25(12-4-11-22)20(26)15(2)28-21-23-18-10-9-17(27-3)13-19(18)24-21/h5-10,13,15H,4,12H2,1-3H3,(H,23,24).
What are the key properties of N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 55523486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).