3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole

C16H17N3OS2 — CID 703848

IUPAC3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1nc(SCc2c(C)noc2C)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H17N3OS2/c1-8-12(9(2)20-19-8)7-21-15-14-11-5-4-6-13(11)22-16(14)18-10(3)17-15/h4-7H2,1-3H3
InChIKeyXALJETDBTXJPEQ-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.39
Rot. Bonds3

About 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole (PubChem CID 703848) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole
PubChem CID703848
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole
SMILESCc1nc(SCc2c(C)noc2C)c2c3c(sc2n1)CCC3
InChIInChI=1S/C16H17N3OS2/c1-8-12(9(2)20-19-8)7-21-15-14-11-5-4-6-13(11)22-16(14)18-10(3)17-15/h4-7H2,1-3H3
InChIKeyXALJETDBTXJPEQ-UHFFFAOYSA-N
XLogP4.39
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole (CID 703848) is 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole is Cc1nc(SCc2c(C)noc2C)c2c3c(sc2n1)CCC3.
What is the InChIKey of 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is XALJETDBTXJPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-8-12(9(2)20-19-8)7-21-15-14-11-5-4-6-13(11)22-16(14)18-10(3)17-15/h4-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole has a molecular weight of 331.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 703848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).