ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate

C23H31N5O4S — CID 92728609

IUPACethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3nn4c(=O)c5c(nc4s3)CCCC5)CC2)C1
InChIInChI=1S/C23H31N5O4S/c1-2-32-21(31)16-6-5-11-27(14-16)19(29)15-9-12-26(13-10-15)23-25-28-20(30)17-7-3-4-8-18(17)24-22(28)33-23/h15-16H,2-14H2,1H3/t16-/m1/s1
InChIKeyVBDXKMKGDGAJOC-MRXNPFEDSA-N
MW473.60 g/mol
LogP2.05
Rot. Bonds4

About ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 92728609) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID92728609
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Nameethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3nn4c(=O)c5c(nc4s3)CCCC5)CC2)C1
InChIInChI=1S/C23H31N5O4S/c1-2-32-21(31)16-6-5-11-27(14-16)19(29)15-9-12-26(13-10-15)23-25-28-20(30)17-7-3-4-8-18(17)24-22(28)33-23/h15-16H,2-14H2,1H3/t16-/m1/s1
InChIKeyVBDXKMKGDGAJOC-MRXNPFEDSA-N
XLogP2.05
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate (CID 92728609) is ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3nn4c(=O)c5c(nc4s3)CCCC5)CC2)C1.
What is the InChIKey of ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is VBDXKMKGDGAJOC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-2-32-21(31)16-6-5-11-27(14-16)19(29)15-9-12-26(13-10-15)23-25-28-20(30)17-7-3-4-8-18(17)24-22(28)33-23/h15-16H,2-14H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92728609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).