N-[(3R)-1-methylpiperidin-3-yl]-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

C18H24N6O2S — CID 146308430

IUPACN-[(3R)-1-methylpiperidin-3-yl]-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]2CCCN(C)C2)c(=O)c2cc3scnc3n12
InChIInChI=1S/C18H24N6O2S/c1-11(2)16-21-23(9-15(25)20-12-5-4-6-22(3)8-12)18(26)13-7-14-17(24(13)16)19-10-27-14/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,25)/t12-/m1/s1
InChIKeyMFPMUPCZQGUUCB-GFCCVEGCSA-N
MW388.50 g/mol
LogP1.44
Rot. Bonds4

About N-[(3R)-1-methylpiperidin-3-yl]-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-[(3R)-1-methylpiperidin-3-yl]-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 146308430) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[(3R)-1-methylpiperidin-3-yl]-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-[(3R)-1-methylpiperidin-3-yl]-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 CID146308430
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC NameN-[(3R)-1-methylpiperidin-3-yl]-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]2CCCN(C)C2)c(=O)c2cc3scnc3n12
InChIInChI=1S/C18H24N6O2S/c1-11(2)16-21-23(9-15(25)20-12-5-4-6-22(3)8-12)18(26)13-7-14-17(24(13)16)19-10-27-14/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,25)/t12-/m1/s1
InChIKeyMFPMUPCZQGUUCB-GFCCVEGCSA-N
XLogP1.44
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3R)-1-methylpiperidin-3-yl]-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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methylpiperidin-3-yl]-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-[(3R)-1-methylpiperidin-3-yl]-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 146308430) is N-[(3R)-1-methylpiperidin-3-yl]-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-[(3R)-1-methylpiperidin-3-yl]-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-[(3R)-1-methylpiperidin-3-yl]-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]2CCCN(C)C2)c(=O)c2cc3scnc3n12.
What is the InChIKey of N-[(3R)-1-methylpiperidin-3-yl]-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 MFPMUPCZQGUUCB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-11(2)16-21-23(9-15(25)20-12-5-4-6-22(3)8-12)18(26)13-7-14-17(24(13)16)19-10-27-14/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,25)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-methylpiperidin-3-yl]-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-[(3R)-1-methylpiperidin-3-yl]-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 388.50 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methylpiperidin-3-yl]-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 146308430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).