11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H23N5O3S — CID 163089641

IUPAC11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc2sc(C(c3ccc(C)o3)N3CC4CC(C3)c3cccc(=O)n3C4)c(O)n2n1
InChIInChI=1S/C22H23N5O3S/c1-12-6-7-17(30-12)19(20-21(29)27-22(31-20)23-13(2)24-27)25-9-14-8-15(11-25)16-4-3-5-18(28)26(16)10-14/h3-7,14-15,19,29H,8-11H2,1-2H3
InChIKeyMRFLHXDCJBJUFU-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.08
Rot. Bonds3

About 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163089641) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163089641
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc2sc(C(c3ccc(C)o3)N3CC4CC(C3)c3cccc(=O)n3C4)c(O)n2n1
InChIInChI=1S/C22H23N5O3S/c1-12-6-7-17(30-12)19(20-21(29)27-22(31-20)23-13(2)24-27)25-9-14-8-15(11-25)16-4-3-5-18(28)26(16)10-14/h3-7,14-15,19,29H,8-11H2,1-2H3
InChIKeyMRFLHXDCJBJUFU-UHFFFAOYSA-N
XLogP3.08
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4148823
5-[[bis(2-hydroxyethyl)amino]-(5-methylfuran-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381689
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105128
2-methyl-7-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 171153072
5-[(S)-(3-chlorophenyl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880921
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
CID 98314042
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373051
4-methyl-N-[2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 6574642
4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 98593633
5-[(R)-(2-chlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199213
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328

Frequently Asked Questions

What is the IUPAC name of 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163089641) is 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nc2sc(C(c3ccc(C)o3)N3CC4CC(C3)c3cccc(=O)n3C4)c(O)n2n1.
What is the InChIKey of 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MRFLHXDCJBJUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12-6-7-17(30-12)19(20-21(29)27-22(31-20)23-13(2)24-27)25-9-14-8-15(11-25)16-4-3-5-18(28)26(16)10-14/h3-7,14-15,19,29H,8-11H2,1-2H3.
What are the key properties of 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 437.53 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(5-methylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163089641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).