3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C17H16N4OS — CID 175063779

IUPAC3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCOc1ccc(Cn2c(C)nc3c(N)nc4ccsc4c32)cc1
InChIInChI=1S/C17H16N4OS/c1-10-19-14-15(16-13(7-8-23-16)20-17(14)18)21(10)9-11-3-5-12(22-2)6-4-11/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyJVXGMPGWOKDABY-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.59
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 175063779) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID175063779
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCOc1ccc(Cn2c(C)nc3c(N)nc4ccsc4c32)cc1
InChIInChI=1S/C17H16N4OS/c1-10-19-14-15(16-13(7-8-23-16)20-17(14)18)21(10)9-11-3-5-12(22-2)6-4-11/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyJVXGMPGWOKDABY-UHFFFAOYSA-N
XLogP3.59
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2,5,6-trimethylbenzimidazol-4-amine
CID 1479156
1-[[4-(aminomethyl)phenyl]methyl]-2-methylimidazo[4,5-c]quinoline-4,8-diamine
CID 126540608
tert-butyl N-[[7-amino-3-[[4-(bromomethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylcarbamate
CID 167120624
5-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[(4-methoxyphenyl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7,10-tetraen-7-amine
CID 175945644
3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 175782747
3-[(4-methoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 45030945
6-amino-7-chloro-3-[(4-methoxyphenyl)methyl]-2-methylquinazolin-4-one
CID 43812768
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626601
3-[(4-methoxyphenyl)methyl]-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
CID 146246651
5-bromo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 43661463
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921917

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 175063779) is 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is COc1ccc(Cn2c(C)nc3c(N)nc4ccsc4c32)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is JVXGMPGWOKDABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-10-19-14-15(16-13(7-8-23-16)20-17(14)18)21(10)9-11-3-5-12(22-2)6-4-11/h3-8H,9H2,1-2H3,(H2,18,20).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 324.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-4-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 175063779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).