2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide

C27H30N2O8S2 — CID 87076050

IUPAC2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
SMILESO=C(Nc1ncc(Oc2ccc(C(O)CO)cc2)s1)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C27H30N2O8S2/c30-16-23(31)17-1-5-19(6-2-17)36-24-15-28-27(38-24)29-26(32)25(37-20-11-13-35-14-12-20)18-3-7-21(8-4-18)39(33,34)22-9-10-22/h1-8,15,20,22-23,25,30-31H,9-14,16H2,(H,28,29,32)
InChIKeyDTJUJYMZQVUEHT-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.77
Rot. Bonds11

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide (PubChem CID 87076050) has the molecular formula C27H30N2O8S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
PubChem CID87076050
Molecular FormulaC27H30N2O8S2
Molecular Weight574.68 g/mol
Exact Mass574.14
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
SMILESO=C(Nc1ncc(Oc2ccc(C(O)CO)cc2)s1)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C27H30N2O8S2/c30-16-23(31)17-1-5-19(6-2-17)36-24-15-28-27(38-24)29-26(32)25(37-20-11-13-35-14-12-20)18-3-7-21(8-4-18)39(33,34)22-9-10-22/h1-8,15,20,22-23,25,30-31H,9-14,16H2,(H,28,29,32)
InChIKeyDTJUJYMZQVUEHT-UHFFFAOYSA-N
XLogP3.77
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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-methylpropanoic acid
CID 88861637
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)-N-[5-[4-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]acetamide
CID 59610062
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylbutanedioic acid
CID 88861824
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-piperidin-4-yloxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87570518
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
CID 88861703
2-cyclohexyloxy-2-(4-cyclohexylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)-1,3-thiazol-2-yl]acetamide
CID 56847030
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-(spiro[4.5]decan-3-ylamino)acetamide
CID 87134580
2-[[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-6-methoxycarbonylbenzoic acid
CID 88861785

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide (CID 87076050) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide is O=C(Nc1ncc(Oc2ccc(C(O)CO)cc2)s1)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide?
The InChIKey is DTJUJYMZQVUEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8S2/c30-16-23(31)17-1-5-19(6-2-17)36-24-15-28-27(38-24)29-26(32)25(37-20-11-13-35-14-12-20)18-3-7-21(8-4-18)39(33,34)22-9-10-22/h1-8,15,20,22-23,25,30-31H,9-14,16H2,(H,28,29,32).
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide?
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide has a molecular weight of 574.68 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide is sourced from PubChem (CID 87076050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).