1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone

C18H24N6OS — CID 87057296

IUPAC1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)CC1
InChIInChI=1S/C18H24N6OS/c1-10-11(2)20-21-18-14(10)15-16(26-18)17(22-23(15)4)19-9-13-5-7-24(8-6-13)12(3)25/h13H,5-9H2,1-4H3,(H,19,22)
InChIKeyDBAAFWMNTQMWAI-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.87
Rot. Bonds3

About 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone

1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 87057296) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID87057296
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)CC1
InChIInChI=1S/C18H24N6OS/c1-10-11(2)20-21-18-14(10)15-16(26-18)17(22-23(15)4)19-9-13-5-7-24(8-6-13)12(3)25/h13H,5-9H2,1-4H3,(H,19,22)
InChIKeyDBAAFWMNTQMWAI-UHFFFAOYSA-N
XLogP2.87
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone (CID 87057296) is 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNc2nn(C)c3c2sc2nnc(C)c(C)c23)CC1.
What is the InChIKey of 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is DBAAFWMNTQMWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-10-11(2)20-21-18-14(10)15-16(26-18)17(22-23(15)4)19-9-13-5-7-24(8-6-13)12(3)25/h13H,5-9H2,1-4H3,(H,19,22).
What are the key properties of 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone?
1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 372.50 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 87057296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).