N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

C20H19N3O3S — CID 9471849

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESN#Cc1ccccc1CSCCNC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C20H19N3O3S/c21-12-14-5-1-2-6-15(14)13-27-10-9-22-19(24)11-18-20(25)23-16-7-3-4-8-17(16)26-18/h1-8,18H,9-11,13H2,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyXLGFPFPPVSSHKT-GOSISDBHSA-N
MW381.46 g/mol
LogP2.70
Rot. Bonds7

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 9471849) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID9471849
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESN#Cc1ccccc1CSCCNC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C20H19N3O3S/c21-12-14-5-1-2-6-15(14)13-27-10-9-22-19(24)11-18-20(25)23-16-7-3-4-8-17(16)26-18/h1-8,18H,9-11,13H2,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyXLGFPFPPVSSHKT-GOSISDBHSA-N
XLogP2.70
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-nitroanilino)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9278933
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17488895
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881665
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-(2-morpholin-4-ylethyl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667177
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8757092
N-[2-(1H-imidazol-5-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97496977
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9069125
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97497016
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 9471849) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is N#Cc1ccccc1CSCCNC(=O)C[C@H]1Oc2ccccc2NC1=O.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is XLGFPFPPVSSHKT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3O3S/c21-12-14-5-1-2-6-15(14)13-27-10-9-22-19(24)11-18-20(25)23-16-7-3-4-8-17(16)26-18/h1-8,18H,9-11,13H2,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 381.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 9471849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).