(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide

C21H20N4OS — CID 7250857

IUPAC(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESCc1[nH]c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nc1Cc1ccccc1
InChIInChI=1S/C21H20N4OS/c1-14-19(12-16-7-4-3-5-8-16)25-21(23-14)27-15(2)20(26)24-18-10-6-9-17(11-18)13-22/h3-11,15H,12H2,1-2H3,(H,23,25)(H,24,26)/t15-/m1/s1
InChIKeySSRQHPIKYPIPKD-OAHLLOKOSA-N
MW376.49 g/mol
LogP4.30
Rot. Bonds6

About (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide

(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide (PubChem CID 7250857) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
PubChem CID7250857
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESCc1[nH]c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nc1Cc1ccccc1
InChIInChI=1S/C21H20N4OS/c1-14-19(12-16-7-4-3-5-8-16)25-21(23-14)27-15(2)20(26)24-18-10-6-9-17(11-18)13-22/h3-11,15H,12H2,1-2H3,(H,23,25)(H,24,26)/t15-/m1/s1
InChIKeySSRQHPIKYPIPKD-OAHLLOKOSA-N
XLogP4.30
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 41289521
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 41289402
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7250744
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40939506
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41252961
(2R)-N-(3-acetylphenyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 40795333
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7681690
(2S)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7624496
N-(3-cyanophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452550
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 41289534
N-(3-cyanophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268560
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4880550

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide (CID 7250857) is (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide is Cc1[nH]c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nc1Cc1ccccc1.
What is the InChIKey of (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide?
The InChIKey is SSRQHPIKYPIPKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-19(12-16-7-4-3-5-8-16)25-21(23-14)27-15(2)20(26)24-18-10-6-9-17(11-18)13-22/h3-11,15H,12H2,1-2H3,(H,23,25)(H,24,26)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide?
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide has a molecular weight of 376.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 7250857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).