N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C19H25N5O3S — CID 55390931

IUPACN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2ccc3c(c2)NC(=O)CO3)n1CC(C)C
InChIInChI=1S/C19H25N5O3S/c1-12(2)10-24-16(22-23-19(24)28-3)5-4-8-20-18(26)13-6-7-15-14(9-13)21-17(25)11-27-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,20,26)(H,21,25)
InChIKeyFNDCGAGSFPPEGE-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.35
Rot. Bonds8

About N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 55390931) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID55390931
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2ccc3c(c2)NC(=O)CO3)n1CC(C)C
InChIInChI=1S/C19H25N5O3S/c1-12(2)10-24-16(22-23-19(24)28-3)5-4-8-20-18(26)13-6-7-15-14(9-13)21-17(25)11-27-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,20,26)(H,21,25)
InChIKeyFNDCGAGSFPPEGE-UHFFFAOYSA-N
XLogP2.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
N-[3-(2-methylpropoxy)propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 86907913
N-(5-hydroxy-4-methylpentyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 103861469
2-benzyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 55391038
4-(3,5-dimethylpyrazol-1-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 134013574
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiophene-3-carboxamide
CID 134013630
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
N-[2-(4-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763772
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909
3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 53362064

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 55390931) is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CSc1nnc(CCCNC(=O)c2ccc3c(c2)NC(=O)CO3)n1CC(C)C.
What is the InChIKey of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is FNDCGAGSFPPEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-12(2)10-24-16(22-23-19(24)28-3)5-4-8-20-18(26)13-6-7-15-14(9-13)21-17(25)11-27-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,20,26)(H,21,25).
What are the key properties of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 55390931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).