14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C16H14N6OS — CID 5306536

IUPAC14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(-c5cnccn5)nc4c23)CO1
InChIInChI=1S/C16H14N6OS/c1-16(2)5-9-11(7-23-16)24-15-12(9)14-20-13(21-22(14)8-19-15)10-6-17-3-4-18-10/h3-4,6,8H,5,7H2,1-2H3
InChIKeyKZDVMGGAELCKBD-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.65
Rot. Bonds1

About 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 5306536) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID5306536
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCC1(C)Cc2c(sc3ncn4nc(-c5cnccn5)nc4c23)CO1
InChIInChI=1S/C16H14N6OS/c1-16(2)5-9-11(7-23-16)24-15-12(9)14-20-13(21-22(14)8-19-15)10-6-17-3-4-18-10/h3-4,6,8H,5,7H2,1-2H3
InChIKeyKZDVMGGAELCKBD-UHFFFAOYSA-N
XLogP2.65
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

14,14-dimethyl-4-pyridin-3-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 948088
(E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid
CID 2039787
4-[(3,4-dimethoxyphenyl)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1388896
2-[3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)propyl]isoindole-1,3-dione
CID 4901687
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 949069
14-ethyl-14-methyl-13-oxa-10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 23960756
7-azido-4,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3659443
4-[1-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4864800
1-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)pyrrolidine-2,5-dione
CID 34244779
7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one
CID 35715101
4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4774703

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 5306536) is 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC1(C)Cc2c(sc3ncn4nc(-c5cnccn5)nc4c23)CO1.
What is the InChIKey of 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is KZDVMGGAELCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-16(2)5-9-11(7-23-16)24-15-12(9)14-20-13(21-22(14)8-19-15)10-6-17-3-4-18-10/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 338.40 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-4-pyrazin-2-yl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 5306536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).