2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide

C14H16N4O2S — CID 135603652

IUPAC2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide
SMILESCC(C)(C)C(=O)Nc1nc2nc3c(cc2c(=O)[nH]1)CCS3
InChIInChI=1S/C14H16N4O2S/c1-14(2,3)12(20)18-13-16-9-8(10(19)17-13)6-7-4-5-21-11(7)15-9/h6H,4-5H2,1-3H3,(H2,15,16,17,18,19,20)
InChIKeyMYKOWSASQDSNQV-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.95
Rot. Bonds1

About 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide

2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide (PubChem CID 135603652) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide
PubChem CID135603652
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide
SMILESCC(C)(C)C(=O)Nc1nc2nc3c(cc2c(=O)[nH]1)CCS3
InChIInChI=1S/C14H16N4O2S/c1-14(2,3)12(20)18-13-16-9-8(10(19)17-13)6-7-4-5-21-11(7)15-9/h6H,4-5H2,1-3H3,(H2,15,16,17,18,19,20)
InChIKeyMYKOWSASQDSNQV-UHFFFAOYSA-N
XLogP1.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide with MolForge

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Related Compounds

N-(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 135577900
N-(6-ethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 154297432
N-(9-bromo-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide
CID 135838098
2,2-dimethyl-N-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)propanamide
CID 135911874
2,2-dimethyl-N-[6-(2-naphthalen-1-ylethynyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]propanamide
CID 135404112
2,2-dimethyl-N-[7-(4-methylphenyl)sulfonyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl]propanamide
CID 135493557
N-(8-methoxy-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 135948826
diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate
CID 135985190
N-(7-benzyl-5-ethenyl-4-oxo-5,6-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 135467754
2,2-dimethyl-N-[6-oxo-4-[[(1S)-1-phenylethyl]amino]-1H-pyrimidin-2-yl]propanamide
CID 136627604
N-(2,4-dioxo-1H-pyrimidin-6-yl)-2,2-dimethylpropanamide
CID 4152349
N-(4-iodo-6-methyl-2-oxo-1H-pyridin-3-yl)-2,2-dimethylpropanamide
CID 10759111

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide (CID 135603652) is 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide is CC(C)(C)C(=O)Nc1nc2nc3c(cc2c(=O)[nH]1)CCS3.
What is the InChIKey of 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide?
The InChIKey is MYKOWSASQDSNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)18-13-16-9-8(10(19)17-13)6-7-4-5-21-11(7)15-9/h6H,4-5H2,1-3H3,(H2,15,16,17,18,19,20).
What are the key properties of 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide?
2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide has a molecular weight of 304.38 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(10-oxo-4-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-12-yl)propanamide is sourced from PubChem (CID 135603652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).