N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen

C11H18N6OS — CID 170739523

IUPACN-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen
SMILESCNC(=O)C1=CN(c2ncnc3c2[nH]n3C)CCS1.[H][H].[H][H]
InChIInChI=1S/C11H14N6OS.2H2/c1-12-11(18)7-5-17(3-4-19-7)10-8-9(13-6-14-10)16(2)15-8;;/h5-6,15H,3-4H2,1-2H3,(H,12,18);2*1H
InChIKeyHNMNGIVVHMDOCS-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.93
Rot. Bonds2

About N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen

N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen (PubChem CID 170739523) has the molecular formula C11H18N6OS and a molecular weight of 282.37 g/mol. Its IUPAC name is N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen
PubChem CID170739523
Molecular FormulaC11H18N6OS
Molecular Weight282.37 g/mol
Exact Mass282.13
IUPAC NameN-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen
SMILESCNC(=O)C1=CN(c2ncnc3c2[nH]n3C)CCS1.[H][H].[H][H]
InChIInChI=1S/C11H14N6OS.2H2/c1-12-11(18)7-5-17(3-4-19-7)10-8-9(13-6-14-10)16(2)15-8;;/h5-6,15H,3-4H2,1-2H3,(H,12,18);2*1H
InChIKeyHNMNGIVVHMDOCS-UHFFFAOYSA-N
XLogP0.93
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen with MolForge

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Related Compounds

N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 174180448
N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678246
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678418
[5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678400
1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone
CID 176678522
6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
CID 170739483
N-[1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]ethyl]-4-(5,7,7-trimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678548
3-[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]propan-1-one
CID 176678280
(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine
CID 176678556
4-pyrimidin-4-yl-2,3-dihydro-1,4-thiazine-6-carboxylic acid
CID 178113207
tert-butyl 6-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carbonyl]-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;(methyldisulfanyl)methane
CID 176678189
7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylic acid
CID 59802106

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen?
The IUPAC name of N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen (CID 170739523) is N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen.
What is the SMILES notation for N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen?
The canonical SMILES for N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen is CNC(=O)C1=CN(c2ncnc3c2[nH]n3C)CCS1.[H][H].[H][H].
What is the InChIKey of N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen?
The InChIKey is HNMNGIVVHMDOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS.2H2/c1-12-11(18)7-5-17(3-4-19-7)10-8-9(13-6-14-10)16(2)15-8;;/h5-6,15H,3-4H2,1-2H3,(H,12,18);2*1H.
What are the key properties of N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen?
N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen has a molecular weight of 282.37 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 170739523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).