4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole

C23H22N4O4S2 — CID 31279243

IUPAC4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3nnc([C@@H]4COc5ccccc5O4)n3C)cs2)cc1OC
InChIInChI=1S/C23H22N4O4S2/c1-27-21(20-11-30-17-6-4-5-7-18(17)31-20)25-26-23(27)33-13-15-12-32-22(24-15)14-8-9-16(28-2)19(10-14)29-3/h4-10,12,20H,11,13H2,1-3H3/t20-/m0/s1
InChIKeyXWOJVIMMGFHSKD-FQEVSTJZSA-N
MW482.59 g/mol
LogP4.76
Rot. Bonds7

About 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole

4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole (PubChem CID 31279243) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
PubChem CID31279243
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3nnc([C@@H]4COc5ccccc5O4)n3C)cs2)cc1OC
InChIInChI=1S/C23H22N4O4S2/c1-27-21(20-11-30-17-6-4-5-7-18(17)31-20)25-26-23(27)33-13-15-12-32-22(24-15)14-8-9-16(28-2)19(10-14)29-3/h4-10,12,20H,11,13H2,1-3H3/t20-/m0/s1
InChIKeyXWOJVIMMGFHSKD-FQEVSTJZSA-N
XLogP4.76
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole with MolForge

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Related Compounds

5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 46618209
2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16511439
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 25478093
2-chloro-3-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 40987087
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37061583
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 30050974
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 43030980
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16764975
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31279273
4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 34512877
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19726756

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole (CID 31279243) is 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole is COc1ccc(-c2nc(CSc3nnc([C@@H]4COc5ccccc5O4)n3C)cs2)cc1OC.
What is the InChIKey of 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is XWOJVIMMGFHSKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-27-21(20-11-30-17-6-4-5-7-18(17)31-20)25-26-23(27)33-13-15-12-32-22(24-15)14-8-9-16(28-2)19(10-14)29-3/h4-10,12,20H,11,13H2,1-3H3/t20-/m0/s1.
What are the key properties of 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole?
4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 482.59 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 31279243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).