2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide

C16H14ClN5O2S2 — CID 169149981

IUPAC2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2cncs2)c(=O)c2cc3cc(Cl)sc3n12
InChIInChI=1S/C16H14ClN5O2S2/c1-8(2)14-20-21(6-12(23)19-13-5-18-7-25-13)15(24)10-3-9-4-11(17)26-16(9)22(10)14/h3-5,7-8H,6H2,1-2H3,(H,19,23)
InChIKeyQVTGRYDGYWNNSL-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.58
Rot. Bonds4

About 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide

2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide (PubChem CID 169149981) has the molecular formula C16H14ClN5O2S2 and a molecular weight of 407.91 g/mol. Its IUPAC name is 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide
PubChem CID169149981
Molecular FormulaC16H14ClN5O2S2
Molecular Weight407.91 g/mol
Exact Mass407.03
IUPAC Name2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide
SMILESCC(C)c1nn(CC(=O)Nc2cncs2)c(=O)c2cc3cc(Cl)sc3n12
InChIInChI=1S/C16H14ClN5O2S2/c1-8(2)14-20-21(6-12(23)19-13-5-18-7-25-13)15(24)10-3-9-4-11(17)26-16(9)22(10)14/h3-5,7-8H,6H2,1-2H3,(H,19,23)
InChIKeyQVTGRYDGYWNNSL-UHFFFAOYSA-N
XLogP3.58
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide with MolForge

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Related Compounds

2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 169149963
2-(9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-pyrimidin-4-ylacetamide
CID 172635157
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
CID 146308162
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-cyclopentylacetamide
CID 146308426
2-(4-chloro-12-cyclopropyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetic acid
CID 169149998
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-oxaspiro[3.3]heptan-6-yl)acetamide
CID 146308198
N-[(1S,3R)-3-aminocyclohexyl]-2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 146342888
N-cyclopropyl-2-(9-oxo-12-propan-2-yl-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 146308293
2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide
CID 166522289
2-(4-chloro-9-oxo-12-propan-2-yl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
CID 170983129
N-[(3R)-1-(1-methylcyclopentyl)piperidin-3-yl]-2-(9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 175926243
2-(2-amino-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
CID 166518369

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide?
The IUPAC name of 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide (CID 169149981) is 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide?
The canonical SMILES for 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide is CC(C)c1nn(CC(=O)Nc2cncs2)c(=O)c2cc3cc(Cl)sc3n12.
What is the InChIKey of 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide?
The InChIKey is QVTGRYDGYWNNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2S2/c1-8(2)14-20-21(6-12(23)19-13-5-18-7-25-13)15(24)10-3-9-4-11(17)26-16(9)22(10)14/h3-5,7-8H,6H2,1-2H3,(H,19,23).
What are the key properties of 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide?
2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide has a molecular weight of 407.91 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 169149981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).