1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid

C25H30N2O3S2 — CID 70685583

IUPAC1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(O[C@H](C)CC)c(C)c2)s1
InChIInChI=1S/C25H30N2O3S2/c1-5-16(4)30-21-8-7-18(9-15(21)3)22-11-26-24(32-22)23-17(6-2)10-20(31-23)14-27-12-19(13-27)25(28)29/h7-11,16,19H,5-6,12-14H2,1-4H3,(H,28,29)/t16-/m1/s1
InChIKeyPSEDOFJDSPPLRN-MRXNPFEDSA-N
MW470.66 g/mol
LogP6.10
Rot. Bonds9

About 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70685583) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70685583
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC Name1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(O[C@H](C)CC)c(C)c2)s1
InChIInChI=1S/C25H30N2O3S2/c1-5-16(4)30-21-8-7-18(9-15(21)3)22-11-26-24(32-22)23-17(6-2)10-20(31-23)14-27-12-19(13-27)25(28)29/h7-11,16,19H,5-6,12-14H2,1-4H3,(H,28,29)/t16-/m1/s1
InChIKeyPSEDOFJDSPPLRN-MRXNPFEDSA-N
XLogP6.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70685583) is 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(O[C@H](C)CC)c(C)c2)s1.
What is the InChIKey of 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PSEDOFJDSPPLRN-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-5-16(4)30-21-8-7-18(9-15(21)3)22-11-26-24(32-22)23-17(6-2)10-20(31-23)14-27-12-19(13-27)25(28)29/h7-11,16,19H,5-6,12-14H2,1-4H3,(H,28,29)/t16-/m1/s1.
What are the key properties of 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 470.66 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1,3-thiazol-2-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70685583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).