2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

C26H34N6OS — CID 34708214

IUPAC2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(Cc3nc(N)c4c5c(sc4n3)CCCCC5)CC2)c1C
InChIInChI=1S/C26H34N6OS/c1-17-7-6-9-20(18(17)2)28-23(33)16-32-13-11-31(12-14-32)15-22-29-25(27)24-19-8-4-3-5-10-21(19)34-26(24)30-22/h6-7,9H,3-5,8,10-16H2,1-2H3,(H,28,33)(H2,27,29,30)
InChIKeyXVQHJYSWIVZCNA-UHFFFAOYSA-N
MW478.67 g/mol
LogP3.92
Rot. Bonds5

About 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 34708214) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID34708214
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(Cc3nc(N)c4c5c(sc4n3)CCCCC5)CC2)c1C
InChIInChI=1S/C26H34N6OS/c1-17-7-6-9-20(18(17)2)28-23(33)16-32-13-11-31(12-14-32)15-22-29-25(27)24-19-8-4-3-5-10-21(19)34-26(24)30-22/h6-7,9H,3-5,8,10-16H2,1-2H3,(H,28,33)(H2,27,29,30)
InChIKeyXVQHJYSWIVZCNA-UHFFFAOYSA-N
XLogP3.92
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[4-[2-[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 30636430
4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide
CID 86969672
N-(2,3-dimethylphenyl)-2-[4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 126781490
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5036867
2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 30734373
2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 46809920
methyl 3-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoate
CID 9435369
N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 35647985
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 34708214) is 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCN(Cc3nc(N)c4c5c(sc4n3)CCCCC5)CC2)c1C.
What is the InChIKey of 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is XVQHJYSWIVZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-17-7-6-9-20(18(17)2)28-23(33)16-32-13-11-31(12-14-32)15-22-29-25(27)24-19-8-4-3-5-10-21(19)34-26(24)30-22/h6-7,9H,3-5,8,10-16H2,1-2H3,(H,28,33)(H2,27,29,30).
What are the key properties of 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 478.67 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 34708214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).