N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

C18H16N4OS — CID 155526466

IUPACN-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESCOc1cccc(CNc2ncc3c(n2)-c2cccnc2SC3)c1
InChIInChI=1S/C18H16N4OS/c1-23-14-5-2-4-12(8-14)9-20-18-21-10-13-11-24-17-15(16(13)22-18)6-3-7-19-17/h2-8,10H,9,11H2,1H3,(H,20,21,22)
InChIKeyDDJFSRMCZAVCPN-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.77
Rot. Bonds4

About N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 155526466) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID155526466
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC NameN-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESCOc1cccc(CNc2ncc3c(n2)-c2cccnc2SC3)c1
InChIInChI=1S/C18H16N4OS/c1-23-14-5-2-4-12(8-14)9-20-18-21-10-13-11-24-17-15(16(13)22-18)6-3-7-19-17/h2-8,10H,9,11H2,1H3,(H,20,21,22)
InChIKeyDDJFSRMCZAVCPN-UHFFFAOYSA-N
XLogP3.77
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 155526466) is N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is COc1cccc(CNc2ncc3c(n2)-c2cccnc2SC3)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The InChIKey is DDJFSRMCZAVCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-23-14-5-2-4-12(8-14)9-20-18-21-10-13-11-24-17-15(16(13)22-18)6-3-7-19-17/h2-8,10H,9,11H2,1H3,(H,20,21,22).
What are the key properties of N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine has a molecular weight of 336.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 155526466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).