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

C19H25N5O3S — CID 146308208

IUPACN-[(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
SMILESCC(C)c1nn(CC(=O)N[C@@H]2CCC[C@@](C)(O)C2)c(=O)c2cc3scnc3n12
InChIInChI=1S/C19H25N5O3S/c1-11(2)16-22-23(9-15(25)21-12-5-4-6-19(3,27)8-12)18(26)13-7-14-17(24(13)16)20-10-28-14/h7,10-12,27H,4-6,8-9H2,1-3H3,(H,21,25)/t12-,19-/m1/s1
InChIKeyHAOCLNBQXMBDLM-CWTRNNRKSA-N
MW403.51 g/mol
LogP2.04
Rot. Bonds4

About 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

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 (PubChem CID 146308208) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID146308208
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-[(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
SMILESCC(C)c1nn(CC(=O)N[C@@H]2CCC[C@@](C)(O)C2)c(=O)c2cc3scnc3n12
InChIInChI=1S/C19H25N5O3S/c1-11(2)16-22-23(9-15(25)21-12-5-4-6-19(3,27)8-12)18(26)13-7-14-17(24(13)16)20-10-28-14/h7,10-12,27H,4-6,8-9H2,1-3H3,(H,21,25)/t12-,19-/m1/s1
InChIKeyHAOCLNBQXMBDLM-CWTRNNRKSA-N
XLogP2.04
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-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
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-[12-(difluoromethyl)-9-oxo-5-thia-1,3,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 167519476
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-(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-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
2-[12-(difluoromethyl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-(1-hydroxy-3-methylcyclobutyl)acetamide
CID 175845400
N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16670005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nn(CC(=O)N[C@@H]2CCC[C@@](C)(O)C2)c(=O)c2cc3scnc3n12.
What is the InChIKey of 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?
The InChIKey is HAOCLNBQXMBDLM-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-11(2)16-22-23(9-15(25)21-12-5-4-6-19(3,27)8-12)18(26)13-7-14-17(24(13)16)20-10-28-14/h7,10-12,27H,4-6,8-9H2,1-3H3,(H,21,25)/t12-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 403.51 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146308208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).