5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine

C20H22N4O2S — CID 1387019

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine
SMILESCOc1ccc(CSc2nc(N)c3cc4c(nc3n2)CC(C)(C)OC4)cc1
InChIInChI=1S/C20H22N4O2S/c1-20(2)9-16-13(10-26-20)8-15-17(21)23-19(24-18(15)22-16)27-11-12-4-6-14(25-3)7-5-12/h4-8H,9-11H2,1-3H3,(H2,21,22,23,24)
InChIKeyBCJOVODFMGJOQN-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.76
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine

5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine (PubChem CID 1387019) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine
PubChem CID1387019
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine
SMILESCOc1ccc(CSc2nc(N)c3cc4c(nc3n2)CC(C)(C)OC4)cc1
InChIInChI=1S/C20H22N4O2S/c1-20(2)9-16-13(10-26-20)8-15-17(21)23-19(24-18(15)22-16)27-11-12-4-6-14(25-3)7-5-12/h4-8H,9-11H2,1-3H3,(H2,21,22,23,24)
InChIKeyBCJOVODFMGJOQN-UHFFFAOYSA-N
XLogP3.76
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine (CID 1387019) is 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine is COc1ccc(CSc2nc(N)c3cc4c(nc3n2)CC(C)(C)OC4)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine?
The InChIKey is BCJOVODFMGJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-20(2)9-16-13(10-26-20)8-15-17(21)23-19(24-18(15)22-16)27-11-12-4-6-14(25-3)7-5-12/h4-8H,9-11H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine?
5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine has a molecular weight of 382.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-7-amine is sourced from PubChem (CID 1387019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).