[(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol

C31H31N5O5S2 — CID 154632798

IUPAC[(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol
SMILESCOc1cc(OCc2nc(-c3ccc(CN4CCOC[C@@H]4CO)cc3)sc2C)c2cc(-c3cn4nc(C)sc4n3)oc2c1
InChIInChI=1S/C31H31N5O5S2/c1-18-26(32-30(42-18)21-6-4-20(5-7-21)13-35-8-9-39-16-22(35)15-37)17-40-27-10-23(38-3)11-28-24(27)12-29(41-28)25-14-36-31(33-25)43-19(2)34-36/h4-7,10-12,14,22,37H,8-9,13,15-17H2,1-3H3/t22-/m0/s1
InChIKeyHKZSKKMCFFDSNN-QFIPXVFZSA-N
MW617.75 g/mol
LogP5.73
Rot. Bonds9

About [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol

[(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol (PubChem CID 154632798) has the molecular formula C31H31N5O5S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol
PubChem CID154632798
Molecular FormulaC31H31N5O5S2
Molecular Weight617.75 g/mol
Exact Mass617.18
IUPAC Name[(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol
SMILESCOc1cc(OCc2nc(-c3ccc(CN4CCOC[C@@H]4CO)cc3)sc2C)c2cc(-c3cn4nc(C)sc4n3)oc2c1
InChIInChI=1S/C31H31N5O5S2/c1-18-26(32-30(42-18)21-6-4-20(5-7-21)13-35-8-9-39-16-22(35)15-37)17-40-27-10-23(38-3)11-28-24(27)12-29(41-28)25-14-36-31(33-25)43-19(2)34-36/h4-7,10-12,14,22,37H,8-9,13,15-17H2,1-3H3/t22-/m0/s1
InChIKeyHKZSKKMCFFDSNN-QFIPXVFZSA-N
XLogP5.73
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol with MolForge

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Related Compounds

4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]morpholine
CID 154632809
6-[4-[[2-(3-ethylphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 130375612
methane;4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide;2-methoxy-6-[6-methoxy-4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole;2-methoxy-6-[6-methoxy-4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole;2-methoxy-6-[6-methoxy-4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole;2-methoxy-6-[6-methoxy-4-[[2-(oxan-4-yl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole;2-methoxy-6-[6-methoxy-4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 159784372
4-[4-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-6-methoxy-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]oxan-4-ol
CID 130179532
3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1-methylspiro[1λ4-thia-4-azabicyclo[3.1.0]hexa-2,4-diene-6,4'-oxane]
CID 170068068
1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol
CID 130375626
6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 139374283
2-methyl-6-(6-methyl-4-phenylmethoxy-1-benzofuran-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 126550040
ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
CID 145146204
6-[6-methoxy-4-[[2-(1-methoxycyclohexyl)-1,3-thiazol-4-yl]methoxy]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 130375623
2-methoxy-6-[6-methoxy-4-[(3-methylphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068378
6-[4-[[3-[(3-chloro-4-methylphenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 118068608

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol?
The IUPAC name of [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol (CID 154632798) is [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol.
What is the SMILES notation for [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol?
The canonical SMILES for [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol is COc1cc(OCc2nc(-c3ccc(CN4CCOC[C@@H]4CO)cc3)sc2C)c2cc(-c3cn4nc(C)sc4n3)oc2c1.
What is the InChIKey of [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol?
The InChIKey is HKZSKKMCFFDSNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H31N5O5S2/c1-18-26(32-30(42-18)21-6-4-20(5-7-21)13-35-8-9-39-16-22(35)15-37)17-40-27-10-23(38-3)11-28-24(27)12-29(41-28)25-14-36-31(33-25)43-19(2)34-36/h4-7,10-12,14,22,37H,8-9,13,15-17H2,1-3H3/t22-/m0/s1.
What are the key properties of [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol?
[(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol has a molecular weight of 617.75 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[[4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]phenyl]methyl]morpholin-3-yl]methanol is sourced from PubChem (CID 154632798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).