ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine

C15H14N4OS — CID 91257681

IUPACethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine
SMILESCC.c1ccc(Nc2ncnc3c2oc2scnc23)cc1
InChIInChI=1S/C13H8N4OS.C2H6/c1-2-4-8(5-3-1)17-12-11-9(14-6-15-12)10-13(18-11)19-7-16-10;1-2/h1-7H,(H,14,15,17);1-2H3
InChIKeyHELIJSMQVSAYQM-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.60
Rot. Bonds2

About ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine

ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine (PubChem CID 91257681) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine.

Molecular Properties

Compound Nameethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine
PubChem CID91257681
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Nameethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine
SMILESCC.c1ccc(Nc2ncnc3c2oc2scnc23)cc1
InChIInChI=1S/C13H8N4OS.C2H6/c1-2-4-8(5-3-1)17-12-11-9(14-6-15-12)10-13(18-11)19-7-16-10;1-2/h1-7H,(H,14,15,17);1-2H3
InChIKeyHELIJSMQVSAYQM-UHFFFAOYSA-N
XLogP4.60
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine with MolForge

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Related Compounds

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CID 145436766
2-(furan-2-yl)-5-N-propyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 134151346
5-N-butyl-2-(furan-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 134157761
2-(furan-2-yl)-5-N-(pyrazin-2-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436761
2-(furan-2-yl)-5-N-phenyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 134139825
2-(Furan-2-yl)-5-(4-phenylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 168278285
N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine
CID 46903602
7-N-(furan-2-ylmethyl)-2-N-phenyl-5-propylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 137650055
9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine
CID 164513209
(2E,4Z)-1-N-[2-[2-[2-(1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3-fluorohepta-2,4-diene-1,2-diamine
CID 148131082
N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine
CID 21137162

Frequently Asked Questions

What is the IUPAC name of ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine?
The IUPAC name of ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine (CID 91257681) is ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine.
What is the SMILES notation for ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine?
The canonical SMILES for ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine is CC.c1ccc(Nc2ncnc3c2oc2scnc23)cc1.
What is the InChIKey of ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine?
The InChIKey is HELIJSMQVSAYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS.C2H6/c1-2-4-8(5-3-1)17-12-11-9(14-6-15-12)10-13(18-11)19-7-16-10;1-2/h1-7H,(H,14,15,17);1-2H3.
What are the key properties of ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine?
ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine has a molecular weight of 298.37 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-phenyl-7-oxa-5-thia-3,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaen-9-amine is sourced from PubChem (CID 91257681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).