benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate

C26H31N5O4S — CID 66966374

IUPACbenzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate
SMILESCN(CCCCC(=O)Nc1cccc(C2=NNC(=O)C3CSCCN23)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31N5O4S/c1-30(26(34)35-17-19-8-3-2-4-9-19)13-6-5-12-23(32)27-21-11-7-10-20(16-21)24-28-29-25(33)22-18-36-15-14-31(22)24/h2-4,7-11,16,22H,5-6,12-15,17-18H2,1H3,(H,27,32)(H,29,33)
InChIKeyXWGRHYSXOTXOPJ-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.27
Rot. Bonds9

About benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate

benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate (PubChem CID 66966374) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate
PubChem CID66966374
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Namebenzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate
SMILESCN(CCCCC(=O)Nc1cccc(C2=NNC(=O)C3CSCCN23)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31N5O4S/c1-30(26(34)35-17-19-8-3-2-4-9-19)13-6-5-12-23(32)27-21-11-7-10-20(16-21)24-28-29-25(33)22-18-36-15-14-31(22)24/h2-4,7-11,16,22H,5-6,12-15,17-18H2,1H3,(H,27,32)(H,29,33)
InChIKeyXWGRHYSXOTXOPJ-UHFFFAOYSA-N
XLogP3.27
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate with MolForge

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Related Compounds

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methyl N-methyl-N-[4-oxo-4-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]butyl]carbamate
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CID 49005460
5-(methylamino)-N-[3-(1-oxo-6,7-dihydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]pentanamide;hydrochloride
CID 66966010
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CID 5046105
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CID 58137041
4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
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3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
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Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate?
The IUPAC name of benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate (CID 66966374) is benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate is CN(CCCCC(=O)Nc1cccc(C2=NNC(=O)C3CSCCN23)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate?
The InChIKey is XWGRHYSXOTXOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-30(26(34)35-17-19-8-3-2-4-9-19)13-6-5-12-23(32)27-21-11-7-10-20(16-21)24-28-29-25(33)22-18-36-15-14-31(22)24/h2-4,7-11,16,22H,5-6,12-15,17-18H2,1H3,(H,27,32)(H,29,33).
What are the key properties of benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate?
benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate has a molecular weight of 509.63 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate is sourced from PubChem (CID 66966374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).