10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C15H18N4OS — CID 89445287

IUPAC10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NC3CCOCC3)n[nH]c12
InChIInChI=1S/C15H18N4OS/c1-8-7-9(2)16-15-11(8)12-13(21-15)14(19-18-12)17-10-3-5-20-6-4-10/h7,10H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyFZUFQZYHEUEBBV-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.38
Rot. Bonds2

About 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89445287) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89445287
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NC3CCOCC3)n[nH]c12
InChIInChI=1S/C15H18N4OS/c1-8-7-9(2)16-15-11(8)12-13(21-15)14(19-18-12)17-10-3-5-20-6-4-10/h7,10H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyFZUFQZYHEUEBBV-UHFFFAOYSA-N
XLogP3.38
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89445287) is 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NC3CCOCC3)n[nH]c12.
What is the InChIKey of 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is FZUFQZYHEUEBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-8-7-9(2)16-15-11(8)12-13(21-15)14(19-18-12)17-10-3-5-20-6-4-10/h7,10H,3-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 302.40 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dimethyl-N-(oxan-4-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 89445287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).