2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid

C30H32N2O10S2 — CID 88861785

IUPAC2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CCCC4)cc3)s2)c1C(=O)O
InChIInChI=1S/C30H32N2O10S2/c1-39-29(36)22-7-4-8-23(25(22)28(34)35)42-24-17-31-30(43-24)32-27(33)26(41-19-13-15-40-16-14-19)18-9-11-21(12-10-18)44(37,38)20-5-2-3-6-20/h4,7-12,17,19-20,26H,2-3,5-6,13-16H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyCMVUQZFVBUDWNW-UHFFFAOYSA-N
MW644.72 g/mol
LogP5.01
Rot. Bonds11

About 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid

2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid (PubChem CID 88861785) has the molecular formula C30H32N2O10S2 and a molecular weight of 644.72 g/mol. Its IUPAC name is 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
PubChem CID88861785
Molecular FormulaC30H32N2O10S2
Molecular Weight644.72 g/mol
Exact Mass644.15
IUPAC Name2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CCCC4)cc3)s2)c1C(=O)O
InChIInChI=1S/C30H32N2O10S2/c1-39-29(36)22-7-4-8-23(25(22)28(34)35)42-24-17-31-30(43-24)32-27(33)26(41-19-13-15-40-16-14-19)18-9-11-21(12-10-18)44(37,38)20-5-2-3-6-20/h4,7-12,17,19-20,26H,2-3,5-6,13-16H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyCMVUQZFVBUDWNW-UHFFFAOYSA-N
XLogP5.01
TPSA167.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
CID 88861703
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 88861633
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
CID 88861824
2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid
CID 88861778
2-cyclopentyloxy-2-(4-cyclopropylsulfonylphenyl)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)acetamide
CID 56847533
2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)-N-[5-[4-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]acetamide
CID 59610062
1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid
CID 88861643

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid?
The IUPAC name of 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid (CID 88861785) is 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid is COC(=O)c1cccc(Oc2cnc(NC(=O)C(OC3CCOCC3)c3ccc(S(=O)(=O)C4CCCC4)cc3)s2)c1C(=O)O.
What is the InChIKey of 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid?
The InChIKey is CMVUQZFVBUDWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O10S2/c1-39-29(36)22-7-4-8-23(25(22)28(34)35)42-24-17-31-30(43-24)32-27(33)26(41-19-13-15-40-16-14-19)18-9-11-21(12-10-18)44(37,38)20-5-2-3-6-20/h4,7-12,17,19-20,26H,2-3,5-6,13-16H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid?
2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid has a molecular weight of 644.72 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid is sourced from PubChem (CID 88861785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).