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

C20H20N4O3S — CID 41289402

IUPAC(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCc1[nH]c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc1Cc1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-13-18(11-15-7-4-3-5-8-15)23-20(21-13)28-14(2)19(25)22-16-9-6-10-17(12-16)24(26)27/h3-10,12,14H,11H2,1-2H3,(H,21,23)(H,22,25)/t14-/m0/s1
InChIKeyKHRSCSDMNUKXCP-AWEZNQCLSA-N
MW396.47 g/mol
LogP4.34
Rot. Bonds7

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

(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 41289402) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID41289402
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCc1[nH]c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc1Cc1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-13-18(11-15-7-4-3-5-8-15)23-20(21-13)28-14(2)19(25)22-16-9-6-10-17(12-16)24(26)27/h3-10,12,14H,11H2,1-2H3,(H,21,23)(H,22,25)/t14-/m0/s1
InChIKeyKHRSCSDMNUKXCP-AWEZNQCLSA-N
XLogP4.34
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 41289521
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7250857
(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
(2R)-N-(3-acetylphenyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 40795333
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41252961
N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905849
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 112780255
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 4013525
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 41289534
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78763049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (CID 41289402) is (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide is Cc1[nH]c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is KHRSCSDMNUKXCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-18(11-15-7-4-3-5-8-15)23-20(21-13)28-14(2)19(25)22-16-9-6-10-17(12-16)24(26)27/h3-10,12,14H,11H2,1-2H3,(H,21,23)(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 396.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 41289402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).