2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole

C22H17N5O2S2 — CID 29392534

IUPAC2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCc1onc(-c2ccccc2)c1-c1nnc(CSc2ncnc3sc4c(c23)CCC4)o1
InChIInChI=1S/C22H17N5O2S2/c1-12-17(19(27-29-12)13-6-3-2-4-7-13)20-26-25-16(28-20)10-30-21-18-14-8-5-9-15(14)31-22(18)24-11-23-21/h2-4,6-7,11H,5,8-10H2,1H3
InChIKeyPPTRDGQPVDTFTA-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.49
Rot. Bonds5

About 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole

2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 29392534) has the molecular formula C22H17N5O2S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID29392534
Molecular FormulaC22H17N5O2S2
Molecular Weight447.55 g/mol
Exact Mass447.08
IUPAC Name2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCc1onc(-c2ccccc2)c1-c1nnc(CSc2ncnc3sc4c(c23)CCC4)o1
InChIInChI=1S/C22H17N5O2S2/c1-12-17(19(27-29-12)13-6-3-2-4-7-13)20-26-25-16(28-20)10-30-21-18-14-8-5-9-15(14)31-22(18)24-11-23-21/h2-4,6-7,11H,5,8-10H2,1H3
InChIKeyPPTRDGQPVDTFTA-UHFFFAOYSA-N
XLogP5.49
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 31987707
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 4856924
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35064681
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18134296
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 29477347
N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55366873
N-(2,3-dimethylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43025956
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29400232
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzonitrile
CID 8577595
12-[(3-phenoxyphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2439047
2-(4-tert-butylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46815761

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 29392534) is 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole is Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ncnc3sc4c(c23)CCC4)o1.
What is the InChIKey of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is PPTRDGQPVDTFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S2/c1-12-17(19(27-29-12)13-6-3-2-4-7-13)20-26-25-16(28-20)10-30-21-18-14-8-5-9-15(14)31-22(18)24-11-23-21/h2-4,6-7,11H,5,8-10H2,1H3.
What are the key properties of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 447.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 29392534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).