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

C17H18N4OS — CID 89452251

IUPAC3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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(NCc3ccc(C)o3)nn(C)c12
InChIInChI=1S/C17H18N4OS/c1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12/h5-7H,8H2,1-4H3,(H,18,20)
InChIKeyFMTNTCWFTNMAFX-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.31
Rot. Bonds3

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

3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89452251) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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 Name3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89452251
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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(NCc3ccc(C)o3)nn(C)c12
InChIInChI=1S/C17H18N4OS/c1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12/h5-7H,8H2,1-4H3,(H,18,20)
InChIKeyFMTNTCWFTNMAFX-UHFFFAOYSA-N
XLogP4.31
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89452251) is 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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(NCc3ccc(C)o3)nn(C)c12.
What is the InChIKey of 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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 FMTNTCWFTNMAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12/h5-7H,8H2,1-4H3,(H,18,20).
What are the key properties of 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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 326.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-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 89452251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).