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

C16H18N4O4S2 — CID 164689059

IUPAC1'-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESNc1nnc(CC(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)s1
InChIInChI=1S/C16H18N4O4S2/c17-15-19-18-12(26-15)8-13(21)20-4-2-16(3-5-20)9-7-11(14(22)23)25-10(9)1-6-24-16/h7H,1-6,8H2,(H2,17,19)(H,22,23)
InChIKeyHIBXCRQSOMWUAV-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.51
Rot. Bonds3

About 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

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 (PubChem CID 164689059) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
PubChem CID164689059
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name1'-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESNc1nnc(CC(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)s1
InChIInChI=1S/C16H18N4O4S2/c17-15-19-18-12(26-15)8-13(21)20-4-2-16(3-5-20)9-7-11(14(22)23)25-10(9)1-6-24-16/h7H,1-6,8H2,(H2,17,19)(H,22,23)
InChIKeyHIBXCRQSOMWUAV-UHFFFAOYSA-N
XLogP1.51
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nnc(CC(=O)N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)s1.
What is the InChIKey of 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?
The InChIKey is HIBXCRQSOMWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c17-15-19-18-12(26-15)8-13(21)20-4-2-16(3-5-20)9-7-11(14(22)23)25-10(9)1-6-24-16/h7H,1-6,8H2,(H2,17,19)(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 394.48 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164689059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).