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

C13H8N4OS — CID 21137162

IUPACN-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
SMILESc1ccc(Nc2ncnc3c2oc2scnc23)cc1
InChIInChI=1S/C13H8N4OS/c1-2-4-8(5-3-1)17-12-11-9(14-6-15-12)10-13(18-11)19-7-16-10/h1-7H,(H,14,15,17)
InChIKeyJMVAIBMOPOVJPB-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.58
Rot. Bonds2

About 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

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 21137162) has the molecular formula C13H8N4OS and a molecular weight of 268.30 g/mol. Its IUPAC name is 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 NameN-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 CID21137162
Molecular FormulaC13H8N4OS
Molecular Weight268.30 g/mol
Exact Mass268.04
IUPAC NameN-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
SMILESc1ccc(Nc2ncnc3c2oc2scnc23)cc1
InChIInChI=1S/C13H8N4OS/c1-2-4-8(5-3-1)17-12-11-9(14-6-15-12)10-13(18-11)19-7-16-10/h1-7H,(H,14,15,17)
InChIKeyJMVAIBMOPOVJPB-UHFFFAOYSA-N
XLogP3.58
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(furan-2-yl)-5-N-(2-pyridin-3-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436763
2-(furan-2-yl)-5-N-(pyridin-2-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436766
2-(furan-2-yl)-5-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436767
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-(pyridin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145971923
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
7-N-(furan-2-ylmethyl)-2-N-phenyl-5-propylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 137650055
(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,12-dimethyl-4-[5-(methylaminomethyl)furan-2-yl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 58801350
12-methyl-8-(methylamino)-N-[(5-methylfuran-2-yl)methyl]-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
CID 58801438
4-N-(furan-2-ylmethyl)-8-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4,8-diamine
CID 58801476

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 c1ccc(Nc2ncnc3c2oc2scnc23)cc1.
What is the InChIKey of 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 JMVAIBMOPOVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS/c1-2-4-8(5-3-1)17-12-11-9(14-6-15-12)10-13(18-11)19-7-16-10/h1-7H,(H,14,15,17).
What are the key properties of 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?
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 268.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 21137162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).