N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide

C20H20N4O2S — CID 4817796

IUPACN-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCOc1ccc2nc(SC(C)C(=O)N(CCC#N)c3ccccc3)[nH]c2c1
InChIInChI=1S/C20H20N4O2S/c1-14(19(25)24(12-6-11-21)15-7-4-3-5-8-15)27-20-22-17-10-9-16(26-2)13-18(17)23-20/h3-5,7-10,13-14H,6,12H2,1-2H3,(H,22,23)
InChIKeyPXDVSNYNHYHALE-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.00
Rot. Bonds7

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

N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 4817796) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID4817796
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCOc1ccc2nc(SC(C)C(=O)N(CCC#N)c3ccccc3)[nH]c2c1
InChIInChI=1S/C20H20N4O2S/c1-14(19(25)24(12-6-11-21)15-7-4-3-5-8-15)27-20-22-17-10-9-16(26-2)13-18(17)23-20/h3-5,7-10,13-14H,6,12H2,1-2H3,(H,22,23)
InChIKeyPXDVSNYNHYHALE-UHFFFAOYSA-N
XLogP4.00
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.00
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-(4-methylphenyl)propanamide
CID 55523486
(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
methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597007
(2S)-N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7812820
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 41189981
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 42985395
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 75692406
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
6-methoxy-2-(1-phenylethylsulfanyl)-1H-benzimidazole
CID 112775399
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46620892

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide (CID 4817796) is N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide is COc1ccc2nc(SC(C)C(=O)N(CCC#N)c3ccccc3)[nH]c2c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is PXDVSNYNHYHALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-14(19(25)24(12-6-11-21)15-7-4-3-5-8-15)27-20-22-17-10-9-16(26-2)13-18(17)23-20/h3-5,7-10,13-14H,6,12H2,1-2H3,(H,22,23).
What are the key properties of N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide?
N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 380.47 g/mol, XLogP of 4.00, 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-phenylpropanamide is sourced from PubChem (CID 4817796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).