2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid

C20H22N2O4S — CID 134077279

IUPAC2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid
SMILESCc1ncsc1C(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc1O2
InChIInChI=1S/C20H22N2O4S/c1-13-18(27-12-21-13)19(25)22-8-6-20(7-9-22)11-14(10-17(23)24)15-4-2-3-5-16(15)26-20/h2-5,12,14H,6-11H2,1H3,(H,23,24)
InChIKeyHBOBFUBMBBFUDX-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.47
Rot. Bonds3

About 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid

2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid (PubChem CID 134077279) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid
PubChem CID134077279
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid
SMILESCc1ncsc1C(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc1O2
InChIInChI=1S/C20H22N2O4S/c1-13-18(27-12-21-13)19(25)22-8-6-20(7-9-22)11-14(10-17(23)24)15-4-2-3-5-16(15)26-20/h2-5,12,14H,6-11H2,1H3,(H,23,24)
InChIKeyHBOBFUBMBBFUDX-UHFFFAOYSA-N
XLogP3.47
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid?
The IUPAC name of 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid (CID 134077279) is 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid.
What is the SMILES notation for 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid?
The canonical SMILES for 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid is Cc1ncsc1C(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc1O2.
What is the InChIKey of 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid?
The InChIKey is HBOBFUBMBBFUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-18(27-12-21-13)19(25)22-8-6-20(7-9-22)11-14(10-17(23)24)15-4-2-3-5-16(15)26-20/h2-5,12,14H,6-11H2,1H3,(H,23,24).
What are the key properties of 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid?
2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid has a molecular weight of 386.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetic acid is sourced from PubChem (CID 134077279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).