3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine

C17H20N8S — CID 137157142

IUPAC3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine
SMILESCc1cc(NCN2CCCC(c3nnn4cnc5[nH]ccc5c34)C2)sn1
InChIInChI=1S/C17H20N8S/c1-11-7-14(26-22-11)19-9-24-6-2-3-12(8-24)15-16-13-4-5-18-17(13)20-10-25(16)23-21-15/h4-5,7,10,12,18-19H,2-3,6,8-9H2,1H3
InChIKeyDFKOXTQYWYCCPM-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.62
Rot. Bonds4

About 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine

3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine (PubChem CID 137157142) has the molecular formula C17H20N8S and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine
PubChem CID137157142
Molecular FormulaC17H20N8S
Molecular Weight368.47 g/mol
Exact Mass368.15
IUPAC Name3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine
SMILESCc1cc(NCN2CCCC(c3nnn4cnc5[nH]ccc5c34)C2)sn1
InChIInChI=1S/C17H20N8S/c1-11-7-14(26-22-11)19-9-24-6-2-3-12(8-24)15-16-13-4-5-18-17(13)20-10-25(16)23-21-15/h4-5,7,10,12,18-19H,2-3,6,8-9H2,1H3
InChIKeyDFKOXTQYWYCCPM-UHFFFAOYSA-N
XLogP2.62
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine (CID 137157142) is 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine is Cc1cc(NCN2CCCC(c3nnn4cnc5[nH]ccc5c34)C2)sn1.
What is the InChIKey of 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine?
The InChIKey is DFKOXTQYWYCCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8S/c1-11-7-14(26-22-11)19-9-24-6-2-3-12(8-24)15-16-13-4-5-18-17(13)20-10-25(16)23-21-15/h4-5,7,10,12,18-19H,2-3,6,8-9H2,1H3.
What are the key properties of 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine?
3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine has a molecular weight of 368.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine is sourced from PubChem (CID 137157142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).