9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C22H19ClN4O2S — CID 22552703

IUPAC9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nnc(SCc2nc(-c3cccc(Cl)c3)oc2C)c2cc3oc(C)cc3n12
InChIInChI=1S/C22H19ClN4O2S/c1-4-20-25-26-22(18-10-19-17(27(18)20)8-12(2)28-19)30-11-16-13(3)29-21(24-16)14-6-5-7-15(23)9-14/h5-10H,4,11H2,1-3H3
InChIKeyHKGATPBSFCSCLP-UHFFFAOYSA-N
MW438.94 g/mol
LogP6.26
Rot. Bonds5

About 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 22552703) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID22552703
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nnc(SCc2nc(-c3cccc(Cl)c3)oc2C)c2cc3oc(C)cc3n12
InChIInChI=1S/C22H19ClN4O2S/c1-4-20-25-26-22(18-10-19-17(27(18)20)8-12(2)28-19)30-11-16-13(3)29-21(24-16)14-6-5-7-15(23)9-14/h5-10H,4,11H2,1-3H3
InChIKeyHKGATPBSFCSCLP-UHFFFAOYSA-N
XLogP6.26
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 22552577
9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 22552640
12-ethyl-9-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 46273852
8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one
CID 135647913
[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanamine
CID 56760461
ethane;4-ethyl-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 142936057
N-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-ethylaniline
CID 141128904
2-(3-chlorophenyl)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1,3-oxazole
CID 56759177
7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 27373937
2-(3-chlorophenyl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,3-oxazole
CID 141137433
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588491
2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4247472

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 22552703) is 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCc1nnc(SCc2nc(-c3cccc(Cl)c3)oc2C)c2cc3oc(C)cc3n12.
What is the InChIKey of 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is HKGATPBSFCSCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-4-20-25-26-22(18-10-19-17(27(18)20)8-12(2)28-19)30-11-16-13(3)29-21(24-16)14-6-5-7-15(23)9-14/h5-10H,4,11H2,1-3H3.
What are the key properties of 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 438.94 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 22552703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).