2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide

C19H20N6O2S2 — CID 97107351

IUPAC2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESO=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NCCc1csc(-n2cccn2)n1
InChIInChI=1S/C19H20N6O2S2/c26-16(20-7-5-12-10-28-18(22-12)24-8-2-6-21-24)9-13-11-29-19-23-15-4-1-3-14(15)17(27)25(13)19/h2,6,8,10,13H,1,3-5,7,9,11H2,(H,20,26)/t13-/m1/s1
InChIKeyQLBUHNCSUYAZCG-CYBMUJFWSA-N
MW428.54 g/mol
LogP1.77
Rot. Bonds6

About 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide

2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide (PubChem CID 97107351) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
PubChem CID97107351
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESO=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NCCc1csc(-n2cccn2)n1
InChIInChI=1S/C19H20N6O2S2/c26-16(20-7-5-12-10-28-18(22-12)24-8-2-6-21-24)9-13-11-29-19-23-15-4-1-3-14(15)17(27)25(13)19/h2,6,8,10,13H,1,3-5,7,9,11H2,(H,20,26)/t13-/m1/s1
InChIKeyQLBUHNCSUYAZCG-CYBMUJFWSA-N
XLogP1.77
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide
CID 93487521
3-cyclopentyl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 90572070
N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]cyclopentanecarboxamide
CID 71802186
2-pyrazol-1-yl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 90572214
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 121122730
2-phenyl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 90572150
4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide
CID 90549708
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 122262444
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)acetamide
CID 121122828
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 90579229
2-(4-chlorophenyl)-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 90572154
N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 136606111

Frequently Asked Questions

What is the IUPAC name of 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide (CID 97107351) is 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide is O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NCCc1csc(-n2cccn2)n1.
What is the InChIKey of 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The InChIKey is QLBUHNCSUYAZCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c26-16(20-7-5-12-10-28-18(22-12)24-8-2-6-21-24)9-13-11-29-19-23-15-4-1-3-14(15)17(27)25(13)19/h2,6,8,10,13H,1,3-5,7,9,11H2,(H,20,26)/t13-/m1/s1.
What are the key properties of 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide has a molecular weight of 428.54 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 97107351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).