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

C17H20ClN5O2S — CID 146308162

IUPAC2-(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
SMILESCC(C)c1nn(CC(=O)N[C@@H]2CCNC2)c(=O)c2cc3sc(Cl)cc3n12
InChIInChI=1S/C17H20ClN5O2S/c1-9(2)16-21-22(8-15(24)20-10-3-4-19-7-10)17(25)12-5-13-11(23(12)16)6-14(18)26-13/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,20,24)/t10-/m1/s1
InChIKeyVSYLMFNJSWETGL-SNVBAGLBSA-N
MW393.90 g/mol
LogP1.97
Rot. Bonds4

About 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

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 (PubChem CID 146308162) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID146308162
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name2-(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
SMILESCC(C)c1nn(CC(=O)N[C@@H]2CCNC2)c(=O)c2cc3sc(Cl)cc3n12
InChIInChI=1S/C17H20ClN5O2S/c1-9(2)16-21-22(8-15(24)20-10-3-4-19-7-10)17(25)12-5-13-11(23(12)16)6-14(18)26-13/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,20,24)/t10-/m1/s1
InChIKeyVSYLMFNJSWETGL-SNVBAGLBSA-N
XLogP1.97
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 146308191
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-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-[(1R,3S)-3-hydroxycyclohexyl]acetamide
CID 146308218
2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(3-hydroxy-3-methylbutyl)acetamide
CID 146308300
N-[(1R,3R)-3-hydroxy-3-methylcyclohexyl]-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 146308208
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
N-cycloheptyl-2-(4,12-diethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884572
N-(3-hydroxy-3-methylcyclobutyl)-2-[4-oxo-2,7-di(propan-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 166803393
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nn(CC(=O)N[C@@H]2CCNC2)c(=O)c2cc3sc(Cl)cc3n12.
What is the InChIKey of 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?
The InChIKey is VSYLMFNJSWETGL-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c1-9(2)16-21-22(8-15(24)20-10-3-4-19-7-10)17(25)12-5-13-11(23(12)16)6-14(18)26-13/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,20,24)/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 393.90 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146308162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).