N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C14H15N5O3S — CID 167903774

IUPACN-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)CSc2ncn[nH]2)c2ccccc2O1
InChIInChI=1S/C14H15N5O3S/c1-15-13(21)11-6-19(9-4-2-3-5-10(9)22-11)12(20)7-23-14-16-8-17-18-14/h2-5,8,11H,6-7H2,1H3,(H,15,21)(H,16,17,18)
InChIKeyPEDGNGBOZHAJJV-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.44
Rot. Bonds4

About N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 167903774) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID167903774
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC NameN-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)CSc2ncn[nH]2)c2ccccc2O1
InChIInChI=1S/C14H15N5O3S/c1-15-13(21)11-6-19(9-4-2-3-5-10(9)22-11)12(20)7-23-14-16-8-17-18-14/h2-5,8,11H,6-7H2,1H3,(H,15,21)(H,16,17,18)
InChIKeyPEDGNGBOZHAJJV-UHFFFAOYSA-N
XLogP0.44
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
CID 25486754
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946713
4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47015847
(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41089491
4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17402187
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945483
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 167903774) is N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(C(=O)CSc2ncn[nH]2)c2ccccc2O1.
What is the InChIKey of N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PEDGNGBOZHAJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-15-13(21)11-6-19(9-4-2-3-5-10(9)22-11)12(20)7-23-14-16-8-17-18-14/h2-5,8,11H,6-7H2,1H3,(H,15,21)(H,16,17,18).
What are the key properties of N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 333.37 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 167903774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).