1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C16H17N3O4S2 — CID 164692583

IUPAC1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESNc1ncc(C(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)s1
InChIInChI=1S/C16H17N3O4S2/c17-15-18-8-11(25-15)13(20)19-4-2-16(3-5-19)12-9(1-6-23-16)7-10(24-12)14(21)22/h7-8H,1-6H2,(H2,17,18)(H,21,22)
InChIKeyNGXOKXOQTXFCFD-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.19
Rot. Bonds2

About 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164692583) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164692583
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESNc1ncc(C(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)s1
InChIInChI=1S/C16H17N3O4S2/c17-15-18-8-11(25-15)13(20)19-4-2-16(3-5-19)12-9(1-6-23-16)7-10(24-12)14(21)22/h7-8H,1-6H2,(H2,17,18)(H,21,22)
InChIKeyNGXOKXOQTXFCFD-UHFFFAOYSA-N
XLogP2.19
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164692583) is 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is Nc1ncc(C(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)s1.
What is the InChIKey of 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is NGXOKXOQTXFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c17-15-18-8-11(25-15)13(20)19-4-2-16(3-5-19)12-9(1-6-23-16)7-10(24-12)14(21)22/h7-8H,1-6H2,(H2,17,18)(H,21,22).
What are the key properties of 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164692583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).