N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

C17H23N7OS — CID 176678246

IUPACN-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESCCN/C=C(\C)N(C)C(=O)C1=CN(c2ncnc3c2ncn3C)CCS1
InChIInChI=1S/C17H23N7OS/c1-5-18-8-12(2)23(4)17(25)13-9-24(6-7-26-13)16-14-15(19-10-20-16)22(3)11-21-14/h8-11,18H,5-7H2,1-4H3/b12-8+
InChIKeyPXUJNUSDLALHPL-XYOKQWHBSA-N
MW373.49 g/mol
LogP1.69
Rot. Bonds5

About N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (PubChem CID 176678246) has the molecular formula C17H23N7OS and a molecular weight of 373.49 g/mol. Its IUPAC name is N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
PubChem CID176678246
Molecular FormulaC17H23N7OS
Molecular Weight373.49 g/mol
Exact Mass373.17
IUPAC NameN-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESCCN/C=C(\C)N(C)C(=O)C1=CN(c2ncnc3c2ncn3C)CCS1
InChIInChI=1S/C17H23N7OS/c1-5-18-8-12(2)23(4)17(25)13-9-24(6-7-26-13)16-14-15(19-10-20-16)22(3)11-21-14/h8-11,18H,5-7H2,1-4H3/b12-8+
InChIKeyPXUJNUSDLALHPL-XYOKQWHBSA-N
XLogP1.69
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-methyl-N-[1-(9-methylpurin-6-yl)pyrrolidin-3-yl]acetamide
CID 155974091
N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 174180448
6-(azetidin-1-yl)-9-methylpurine
CID 147079717
1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone
CID 176678522
2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde
CID 15643961
[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
2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride
CID 131725227
N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155799453
2-[4,4-dimethyl-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]acetamide
CID 166293646
[1-(9-methylpurin-6-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163351886
7-methyl-6-[4-(9-methylpurin-6-yl)piperazin-1-yl]purine
CID 154853679

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The IUPAC name of 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) is N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.
What is the SMILES notation for N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The canonical SMILES for N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is CCN/C=C(\C)N(C)C(=O)C1=CN(c2ncnc3c2ncn3C)CCS1.
What is the InChIKey of N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The InChIKey is PXUJNUSDLALHPL-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H23N7OS/c1-5-18-8-12(2)23(4)17(25)13-9-24(6-7-26-13)16-14-15(19-10-20-16)22(3)11-21-14/h8-11,18H,5-7H2,1-4H3/b12-8+.
What are the key properties of N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide has a molecular weight of 373.49 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(ethylamino)prop-1-en-2-yl]-N-methyl-4-(9-methylpurin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 176678246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).