N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide

C23H25N3O4S2 — CID 145120683

IUPACN-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(SC)cc2)cc(C(=O)Nc2nc3c(s2)CNC3)c1
InChIInChI=1S/C23H25N3O4S2/c1-14(13-28-2)29-17-8-15(22(27)26-23-25-20-11-24-12-21(20)32-23)9-18(10-17)30-16-4-6-19(31-3)7-5-16/h4-10,14,24H,11-13H2,1-3H3,(H,25,26,27)
InChIKeyVHTZBKKLFGXZFW-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.93
Rot. Bonds9

About N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide

N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide (PubChem CID 145120683) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
PubChem CID145120683
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC NameN-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(SC)cc2)cc(C(=O)Nc2nc3c(s2)CNC3)c1
InChIInChI=1S/C23H25N3O4S2/c1-14(13-28-2)29-17-8-15(22(27)26-23-25-20-11-24-12-21(20)32-23)9-18(10-17)30-16-4-6-19(31-3)7-5-16/h4-10,14,24H,11-13H2,1-3H3,(H,25,26,27)
InChIKeyVHTZBKKLFGXZFW-UHFFFAOYSA-N
XLogP4.93
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120684
N-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120715
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-N-(5-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 145120695
methyl 2-[[3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 122417304
tert-butyl 2-[[3-(4-ethylphenoxy)-5-(1-methoxypropan-2-yloxy)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 145120701
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid
CID 58266028
2-[[3-(1-methoxypropan-2-yloxy)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]benzoyl]amino]-1,3-thiazole-5-carboxamide
CID 87220867
3-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 88532254
3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 72992298
N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]benzamide
CID 88532151

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide?
The IUPAC name of N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide (CID 145120683) is N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide.
What is the SMILES notation for N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide?
The canonical SMILES for N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide is COCC(C)Oc1cc(Oc2ccc(SC)cc2)cc(C(=O)Nc2nc3c(s2)CNC3)c1.
What is the InChIKey of N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide?
The InChIKey is VHTZBKKLFGXZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-14(13-28-2)29-17-8-15(22(27)26-23-25-20-11-24-12-21(20)32-23)9-18(10-17)30-16-4-6-19(31-3)7-5-16/h4-10,14,24H,11-13H2,1-3H3,(H,25,26,27).
What are the key properties of N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide?
N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide has a molecular weight of 471.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide is sourced from PubChem (CID 145120683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).