N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine

C16H20N4S — CID 16742386

IUPACN,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine
SMILESCCN(CC)CCN1c2ccncc2Sc2ccncc21
InChIInChI=1S/C16H20N4S/c1-3-19(4-2)9-10-20-13-5-7-18-12-16(13)21-15-6-8-17-11-14(15)20/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyNNXBOQAIJLBHLX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.42
Rot. Bonds5

About N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine

N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine (PubChem CID 16742386) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine
PubChem CID16742386
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine
SMILESCCN(CC)CCN1c2ccncc2Sc2ccncc21
InChIInChI=1S/C16H20N4S/c1-3-19(4-2)9-10-20-13-5-7-18-12-16(13)21-15-6-8-17-11-14(15)20/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyNNXBOQAIJLBHLX-UHFFFAOYSA-N
XLogP3.42
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine with MolForge

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Related Compounds

10H-dipyrido[3,4-b
CID 24205901
N,N-dimethyl-3-(9-thia-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl)propan-1-amine
CID 101913765
N,N-dimethyl-3-(5H-pyrido[3,4-b][1,4]benzothiazin-5-yl)-1-propanamine
CID 423675
2H,3H,4H-pyrido[4,3-b][1,4]thiazine
CID 21961532
5H-Pyridazino[4,5-b]pyrido[3,2-e][1,4]thiazine
CID 353134
10-Methyl-2,7-diazaphenothiazine
CID 16742305
10-(4'-Nitrophenyl)-2,7-diazaphenothiazine
CID 16742308
5-[(1-Methylpiperidin-3-yl)methyl]pyrido[3,4-b][1,4]benzothiazine
CID 44431647
9-(2-Pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 46702209
5H-Dipyrido[2,3-b:4',3'-e][1,4]thiazine
CID 71355949
1-Methyl-4-pyridin-3-ylsulfonyl-2,3-dihydropyrido[3,4-b]pyrazine
CID 71859105
2-Prop-2-enyl-9-thia-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 101913762

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine (CID 16742386) is N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine is CCN(CC)CCN1c2ccncc2Sc2ccncc21.
What is the InChIKey of N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine?
The InChIKey is NNXBOQAIJLBHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-3-19(4-2)9-10-20-13-5-7-18-12-16(13)21-15-6-8-17-11-14(15)20/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine?
N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine has a molecular weight of 300.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine is sourced from PubChem (CID 16742386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).