8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine

C21H25N3OS — CID 101494798

IUPAC8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
SMILESCCCNc1nc2nc3c(c(-c4ccc(OC)cc4)c2s1)CCCCC3
InChIInChI=1S/C21H25N3OS/c1-3-13-22-21-24-20-19(26-21)18(14-9-11-15(25-2)12-10-14)16-7-5-4-6-8-17(16)23-20/h9-12H,3-8,13H2,1-2H3,(H,22,23,24)
InChIKeyMTRZYKZOEWJZPA-UHFFFAOYSA-N
MW367.52 g/mol
LogP5.46
Rot. Bonds5

About 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine

8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine (PubChem CID 101494798) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
PubChem CID101494798
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
SMILESCCCNc1nc2nc3c(c(-c4ccc(OC)cc4)c2s1)CCCCC3
InChIInChI=1S/C21H25N3OS/c1-3-13-22-21-24-20-19(26-21)18(14-9-11-15(25-2)12-10-14)16-7-5-4-6-8-17(16)23-20/h9-12H,3-8,13H2,1-2H3,(H,22,23,24)
InChIKeyMTRZYKZOEWJZPA-UHFFFAOYSA-N
XLogP5.46
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The IUPAC name of 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine (CID 101494798) is 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine.
What is the SMILES notation for 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The canonical SMILES for 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine is CCCNc1nc2nc3c(c(-c4ccc(OC)cc4)c2s1)CCCCC3.
What is the InChIKey of 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The InChIKey is MTRZYKZOEWJZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-3-13-22-21-24-20-19(26-21)18(14-9-11-15(25-2)12-10-14)16-7-5-4-6-8-17(16)23-20/h9-12H,3-8,13H2,1-2H3,(H,22,23,24).
What are the key properties of 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine has a molecular weight of 367.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-N-propyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine is sourced from PubChem (CID 101494798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).