N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

C13H15N7O2S — CID 174180448

IUPACN-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESO=CNCCNC(=O)C1=CN(c2ncnc3nc[nH]c23)CCS1
InChIInChI=1S/C13H15N7O2S/c21-8-14-1-2-15-13(22)9-5-20(3-4-23-9)12-10-11(17-6-16-10)18-7-19-12/h5-8H,1-4H2,(H,14,21)(H,15,22)(H,16,17,18,19)
InChIKeyVMJPABRJNDEIOC-UHFFFAOYSA-N
MW333.38 g/mol
LogP-0.39
Rot. Bonds6

About N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (PubChem CID 174180448) has the molecular formula C13H15N7O2S and a molecular weight of 333.38 g/mol. Its IUPAC name is N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.

Molecular Properties

Compound NameN-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
PubChem CID174180448
Molecular FormulaC13H15N7O2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC NameN-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
SMILESO=CNCCNC(=O)C1=CN(c2ncnc3nc[nH]c23)CCS1
InChIInChI=1S/C13H15N7O2S/c21-8-14-1-2-15-13(22)9-5-20(3-4-23-9)12-10-11(17-6-16-10)18-7-19-12/h5-8H,1-4H2,(H,14,21)(H,15,22)(H,16,17,18,19)
InChIKeyVMJPABRJNDEIOC-UHFFFAOYSA-N
XLogP-0.39
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678418
6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
CID 170739483
(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine
CID 176678556
piperidin-1-yl-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanimine
CID 176678205
N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene
CID 176678183
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
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
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
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
2-[8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610586
(Z)-1-[1,1-dioxo-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]-N-methyl-2-(methylideneamino)ethenamine
CID 170739427

Frequently Asked Questions

What is the IUPAC name of N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The IUPAC name of N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide (CID 174180448) is N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide.
What is the SMILES notation for N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The canonical SMILES for N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is O=CNCCNC(=O)C1=CN(c2ncnc3nc[nH]c23)CCS1.
What is the InChIKey of N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
The InChIKey is VMJPABRJNDEIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O2S/c21-8-14-1-2-15-13(22)9-5-20(3-4-23-9)12-10-11(17-6-16-10)18-7-19-12/h5-8H,1-4H2,(H,14,21)(H,15,22)(H,16,17,18,19).
What are the key properties of N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide?
N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide has a molecular weight of 333.38 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide is sourced from PubChem (CID 174180448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).