1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C19H23N3O4S — CID 164695218

IUPAC1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESCCC(C(=O)N1CCC2(CC1)OCCc1sc(C(=O)O)cc12)n1cccn1
InChIInChI=1S/C19H23N3O4S/c1-2-14(22-8-3-7-20-22)17(23)21-9-5-19(6-10-21)13-12-16(18(24)25)27-15(13)4-11-26-19/h3,7-8,12,14H,2,4-6,9-11H2,1H3,(H,24,25)
InChIKeyIWXOCTXMKAFNEB-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.68
Rot. Bonds4

About 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164695218) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
PubChem CID164695218
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESCCC(C(=O)N1CCC2(CC1)OCCc1sc(C(=O)O)cc12)n1cccn1
InChIInChI=1S/C19H23N3O4S/c1-2-14(22-8-3-7-20-22)17(23)21-9-5-19(6-10-21)13-12-16(18(24)25)27-15(13)4-11-26-19/h3,7-8,12,14H,2,4-6,9-11H2,1H3,(H,24,25)
InChIKeyIWXOCTXMKAFNEB-UHFFFAOYSA-N
XLogP2.68
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one
CID 163318262
1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164695712
1'-(2-propyl-1,3-thiazole-4-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164697025
8-(2-pyrazol-1-ylbutanoyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 72848540
1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164694944
1'-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164689059
1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691144
1'-(quinoline-8-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164693999
1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164696405
1'-(6-methyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691073
1'-(imidazo[1,2-a]pyridine-6-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164694845
8-(2-pyrazol-1-ylbutanoyl)-2,8-diazaspiro[4.5]decan-3-one
CID 70720442

Frequently Asked Questions

What is the IUPAC name of 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164695218) is 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is CCC(C(=O)N1CCC2(CC1)OCCc1sc(C(=O)O)cc12)n1cccn1.
What is the InChIKey of 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is IWXOCTXMKAFNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-2-14(22-8-3-7-20-22)17(23)21-9-5-19(6-10-21)13-12-16(18(24)25)27-15(13)4-11-26-19/h3,7-8,12,14H,2,4-6,9-11H2,1H3,(H,24,25).
What are the key properties of 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164695218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).