2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C25H27N5O2S2 — CID 46610117

IUPAC2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nnc(N4CCCC4)n3-c3ccc(C)cc3)cs2)c1OC
InChIInChI=1S/C25H27N5O2S2/c1-17-9-11-19(12-10-17)30-24(29-13-4-5-14-29)27-28-25(30)34-16-18-15-33-23(26-18)20-7-6-8-21(31-2)22(20)32-3/h6-12,15H,4-5,13-14,16H2,1-3H3
InChIKeyVFCYUPPTQKRIFE-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.61
Rot. Bonds8

About 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 46610117) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID46610117
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nnc(N4CCCC4)n3-c3ccc(C)cc3)cs2)c1OC
InChIInChI=1S/C25H27N5O2S2/c1-17-9-11-19(12-10-17)30-24(29-13-4-5-14-29)27-28-25(30)34-16-18-15-33-23(26-18)20-7-6-8-21(31-2)22(20)32-3/h6-12,15H,4-5,13-14,16H2,1-3H3
InChIKeyVFCYUPPTQKRIFE-UHFFFAOYSA-N
XLogP5.61
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37104169
3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 29437569
2-(2,3-dimethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 17409525
4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16515730
2-(2-methoxyphenyl)-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 51140145
2-(2,3-dimethoxyphenyl)-4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 52728170
2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole
CID 46683827
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926
2-(2,3-dimethoxyphenyl)-4-(naphthalen-2-ylsulfanylmethyl)-1,3-thiazole
CID 7403150
4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 55491134
3-methyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 9380738
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 17448680

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 46610117) is 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is COc1cccc(-c2nc(CSc3nnc(N4CCCC4)n3-c3ccc(C)cc3)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is VFCYUPPTQKRIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-17-9-11-19(12-10-17)30-24(29-13-4-5-14-29)27-28-25(30)34-16-18-15-33-23(26-18)20-7-6-8-21(31-2)22(20)32-3/h6-12,15H,4-5,13-14,16H2,1-3H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 493.66 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46610117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).