3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid

C29H26N4O7S — CID 59404941

IUPAC3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESCC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)Nc2ncc(Oc3cccc(C(=O)O)c3)s2)c1
InChIInChI=1S/C29H26N4O7S/c1-17(2)38-22-12-19(13-23(14-22)39-21-7-8-24(30-15-21)27(35)33-9-4-10-33)26(34)32-29-31-16-25(41-29)40-20-6-3-5-18(11-20)28(36)37/h3,5-8,11-17H,4,9-10H2,1-2H3,(H,36,37)(H,31,32,34)
InChIKeyZZUUHNRRMIMIQC-UHFFFAOYSA-N
MW574.62 g/mol
LogP5.71
Rot. Bonds10

About 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid

3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (PubChem CID 59404941) has the molecular formula C29H26N4O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
PubChem CID59404941
Molecular FormulaC29H26N4O7S
Molecular Weight574.62 g/mol
Exact Mass574.15
IUPAC Name3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
SMILESCC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)Nc2ncc(Oc3cccc(C(=O)O)c3)s2)c1
InChIInChI=1S/C29H26N4O7S/c1-17(2)38-22-12-19(13-23(14-22)39-21-7-8-24(30-15-21)27(35)33-9-4-10-33)26(34)32-29-31-16-25(41-29)40-20-6-3-5-18(11-20)28(36)37/h3,5-8,11-17H,4,9-10H2,1-2H3,(H,36,37)(H,31,32,34)
InChIKeyZZUUHNRRMIMIQC-UHFFFAOYSA-N
XLogP5.71
TPSA140.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-(4,5-dihydro-1,3-thiazol-2-yl)-5-propan-2-yloxybenzamide
CID 70831898
3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid
CID 163632565
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69085165
methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 59404920
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide
CID 88594262
[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163955306
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 59404938
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] N-methylcarbamate
CID 59404935
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
CID 24953015
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid (CID 59404941) is 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is CC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)Nc2ncc(Oc3cccc(C(=O)O)c3)s2)c1.
What is the InChIKey of 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
The InChIKey is ZZUUHNRRMIMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O7S/c1-17(2)38-22-12-19(13-23(14-22)39-21-7-8-24(30-15-21)27(35)33-9-4-10-33)26(34)32-29-31-16-25(41-29)40-20-6-3-5-18(11-20)28(36)37/h3,5-8,11-17H,4,9-10H2,1-2H3,(H,36,37)(H,31,32,34).
What are the key properties of 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid?
3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid has a molecular weight of 574.62 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 59404941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).