4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine

C25H27N5O2S2 — CID 55491134

IUPAC4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(OCc2nc(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C25H27N5O2S2/c1-18-3-7-21(8-4-18)30-24(29-11-13-31-14-12-29)27-28-25(30)34-17-20-16-33-23(26-20)15-32-22-9-5-19(2)6-10-22/h3-10,16H,11-15,17H2,1-2H3
InChIKeyZMUIZJZJRFBPLR-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.05
Rot. Bonds8

About 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine

4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 55491134) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID55491134
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(OCc2nc(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C25H27N5O2S2/c1-18-3-7-21(8-4-18)30-24(29-11-13-31-14-12-29)27-28-25(30)34-17-20-16-33-23(26-20)15-32-22-9-5-19(2)6-10-22/h3-10,16H,11-15,17H2,1-2H3
InChIKeyZMUIZJZJRFBPLR-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
N-[4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 17438955
4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24680749
4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 60561451
4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 24649711
2-[(4-methylphenoxy)methyl]-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55491277
4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
CID 52545195
2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46610117
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(1,3-oxazolidin-3-yl)ethanone
CID 126816930
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
CID 56529205
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 50753541

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine (CID 55491134) is 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine is Cc1ccc(OCc2nc(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)cs2)cc1.
What is the InChIKey of 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is ZMUIZJZJRFBPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-18-3-7-21(8-4-18)30-24(29-11-13-31-14-12-29)27-28-25(30)34-17-20-16-33-23(26-20)15-32-22-9-5-19(2)6-10-22/h3-10,16H,11-15,17H2,1-2H3.
What are the key properties of 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 493.66 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 55491134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).