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]piperidin-1-yl]ethanone

C17H22N6OS — CID 87057299

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]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nn(C)c3c2sc2nnc(C)c(C)c23)CC1
InChIInChI=1S/C17H22N6OS/c1-9-10(2)19-20-17-13(9)14-15(25-17)16(21-22(14)4)18-12-5-7-23(8-6-12)11(3)24/h12H,5-8H2,1-4H3,(H,18,21)
InChIKeyLRSZFBWTVOUFQR-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.62
Rot. Bonds2

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]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]piperidin-1-yl]ethanone (PubChem CID 87057299) has the molecular formula C17H22N6OS and a molecular weight of 358.47 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]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]piperidin-1-yl]ethanone
PubChem CID87057299
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
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]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nn(C)c3c2sc2nnc(C)c(C)c23)CC1
InChIInChI=1S/C17H22N6OS/c1-9-10(2)19-20-17-13(9)14-15(25-17)16(21-22(14)4)18-12-5-7-23(8-6-12)11(3)24/h12H,5-8H2,1-4H3,(H,18,21)
InChIKeyLRSZFBWTVOUFQR-UHFFFAOYSA-N
XLogP2.62
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.62
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]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]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]piperidin-1-yl]ethanone (CID 87057299) 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]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]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]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nn(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]piperidin-1-yl]ethanone?
The InChIKey is LRSZFBWTVOUFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-9-10(2)19-20-17-13(9)14-15(25-17)16(21-22(14)4)18-12-5-7-23(8-6-12)11(3)24/h12H,5-8H2,1-4H3,(H,18,21).
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]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]piperidin-1-yl]ethanone has a molecular weight of 358.47 g/mol, XLogP of 2.62, 2 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]piperidin-1-yl]ethanone is sourced from PubChem (CID 87057299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).