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

C30H31N3O4S2 — CID 145120695

IUPAC3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-N-(5-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(SC)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccc2)CC3)c1
InChIInChI=1S/C30H31N3O4S2/c1-20(19-35-2)36-24-15-21(16-25(17-24)37-23-9-11-26(38-3)12-10-23)29(34)32-30-31-27-13-14-33(18-28(27)39-30)22-7-5-4-6-8-22/h4-12,15-17,20H,13-14,18-19H2,1-3H3,(H,31,32,34)
InChIKeySDYMILPDSORBAB-UHFFFAOYSA-N
MW561.73 g/mol
LogP6.89
Rot. Bonds10

About 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

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 (PubChem CID 145120695) has the molecular formula C30H31N3O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-N-(5-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
PubChem CID145120695
Molecular FormulaC30H31N3O4S2
Molecular Weight561.73 g/mol
Exact Mass561.18
IUPAC Name3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-N-(5-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(SC)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccc2)CC3)c1
InChIInChI=1S/C30H31N3O4S2/c1-20(19-35-2)36-24-15-21(16-25(17-24)37-23-9-11-26(38-3)12-10-23)29(34)32-30-31-27-13-14-33(18-28(27)39-30)22-7-5-4-6-8-22/h4-12,15-17,20H,13-14,18-19H2,1-3H3,(H,31,32,34)
InChIKeySDYMILPDSORBAB-UHFFFAOYSA-N
XLogP6.89
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120684
N-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120683
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-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(2-methylpropoxy)benzamide
CID 108725654
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 72992298
4-(4-fluorophenoxy)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 17457003
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
2-[[5-(3,5-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 87074288

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)Oc1cc(Oc2ccc(SC)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccc2)CC3)c1.
What is the InChIKey of 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?
The InChIKey is SDYMILPDSORBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S2/c1-20(19-35-2)36-24-15-21(16-25(17-24)37-23-9-11-26(38-3)12-10-23)29(34)32-30-31-27-13-14-33(18-28(27)39-30)22-7-5-4-6-8-22/h4-12,15-17,20H,13-14,18-19H2,1-3H3,(H,31,32,34).
What are the key properties of 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?
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 has a molecular weight of 561.73 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145120695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).