N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine

C22H25N5OS — CID 59262638

IUPACN-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine
SMILESCc1cc(C)cc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1
InChIInChI=1S/C22H25N5OS/c1-14-7-15(2)9-16(8-14)25-22-24-11-19-21(26-22)18-10-17(29-20(18)13-28-19)12-27-5-3-23-4-6-27/h7-11,23H,3-6,12-13H2,1-2H3,(H,24,25,26)
InChIKeyOZTPLSQBHKZNRZ-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.86
Rot. Bonds4

About N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine

N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine (PubChem CID 59262638) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine
PubChem CID59262638
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine
SMILESCc1cc(C)cc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1
InChIInChI=1S/C22H25N5OS/c1-14-7-15(2)9-16(8-14)25-22-24-11-19-21(26-22)18-10-17(29-20(18)13-28-19)12-27-5-3-23-4-6-27/h7-11,23H,3-6,12-13H2,1-2H3,(H,24,25,26)
InChIKeyOZTPLSQBHKZNRZ-UHFFFAOYSA-N
XLogP3.86
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine (CID 59262638) is N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine is Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine?
The InChIKey is OZTPLSQBHKZNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-14-7-15(2)9-16(8-14)25-22-24-11-19-21(26-22)18-10-17(29-20(18)13-28-19)12-27-5-3-23-4-6-27/h7-11,23H,3-6,12-13H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine?
N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine has a molecular weight of 407.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine is sourced from PubChem (CID 59262638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).