1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid

C15H18N4O3S — CID 53214112

IUPAC1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C15H18N4O3S/c20-12-10-5-1-2-6-11(10)16-14-19(12)17-15(23-14)18-7-3-4-9(8-18)13(21)22/h9H,1-8H2,(H,21,22)
InChIKeyRTIXBSYUORERPY-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.33
Rot. Bonds2

About 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid

1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid (PubChem CID 53214112) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid
PubChem CID53214112
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C15H18N4O3S/c20-12-10-5-1-2-6-11(10)16-14-19(12)17-15(23-14)18-7-3-4-9(8-18)13(21)22/h9H,1-8H2,(H,21,22)
InChIKeyRTIXBSYUORERPY-UHFFFAOYSA-N
XLogP1.33
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-(7-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 53212888
1-(7-isopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 53212889
1-(7-tert-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 53212890
1-(5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 53212891
1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxylic acid
CID 53214111
5-Methyl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 122106999

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid (CID 53214112) is 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is RTIXBSYUORERPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c20-12-10-5-1-2-6-11(10)16-14-19(12)17-15(23-14)18-7-3-4-9(8-18)13(21)22/h9H,1-8H2,(H,21,22).
What are the key properties of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid?
1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 53214112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).