(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide

C19H15N5O4S — CID 28874019

IUPAC(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2)no1
InChIInChI=1S/C19H15N5O4S/c1-11-9-16(23-28-11)22-18(25)17(12-5-3-2-4-6-12)29-19-20-14-8-7-13(24(26)27)10-15(14)21-19/h2-10,17H,1H3,(H,20,21)(H,22,23,25)/t17-/m0/s1
InChIKeyMTEAYIOXFNXLMG-KRWDZBQOSA-N
MW409.43 g/mol
LogP4.24
Rot. Bonds6

About (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide (PubChem CID 28874019) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
PubChem CID28874019
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2)no1
InChIInChI=1S/C19H15N5O4S/c1-11-9-16(23-28-11)22-18(25)17(12-5-3-2-4-6-12)29-19-20-14-8-7-13(24(26)27)10-15(14)21-19/h2-10,17H,1H3,(H,20,21)(H,22,23,25)/t17-/m0/s1
InChIKeyMTEAYIOXFNXLMG-KRWDZBQOSA-N
XLogP4.24
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 27353118
(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 51982670
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-4-phenyl-1H-imidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 41168679
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-2-phenylacetamide
CID 136797588
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenoxy)-2-phenylacetamide
CID 40812379
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1160471
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46644835
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
2-(3,4-difluorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 42922308
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135677011
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 41168281
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 37323378

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide (CID 28874019) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide is Cc1cc(NC(=O)[C@@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2)no1.
What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is MTEAYIOXFNXLMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15N5O4S/c1-11-9-16(23-28-11)22-18(25)17(12-5-3-2-4-6-12)29-19-20-14-8-7-13(24(26)27)10-15(14)21-19/h2-10,17H,1H3,(H,20,21)(H,22,23,25)/t17-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide?
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 409.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 28874019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).