1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

C22H32N6O2S — CID 46378819

IUPAC1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCC1)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1
InChIInChI=1S/C22H32N6O2S/c29-19(23-10-5-13-26-11-3-4-12-26)16-8-14-27(15-9-16)22-25-28-20(30)17-6-1-2-7-18(17)24-21(28)31-22/h16H,1-15H2,(H,23,29)
InChIKeyKQWGILUYPUFNCQ-UHFFFAOYSA-N
MW444.61 g/mol
LogP1.85
Rot. Bonds6

About 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 46378819) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID46378819
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCC1)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1
InChIInChI=1S/C22H32N6O2S/c29-19(23-10-5-13-26-11-3-4-12-26)16-8-14-27(15-9-16)22-25-28-20(30)17-6-1-2-7-18(17)24-21(28)31-22/h16H,1-15H2,(H,23,29)
InChIKeyKQWGILUYPUFNCQ-UHFFFAOYSA-N
XLogP1.85
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 20886625
N-(3-Methylbutyl)-1-{5-oxo-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-B]quinazolin-2-YL}piperidine-4-carboxamide
CID 20886628
N-Cyclopentyl-1-{5-oxo-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-B]quinazolin-2-YL}piperidine-3-carboxamide
CID 46378706
N-cyclopentyl-1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378775
N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378801
N-butyl-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378810
N-[2-(1-Cyclohexenyl)ethyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL)-4-piperidinecarboxamide
CID 3238784
1-{5-Oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}-N-[3-(2-oxopyrrolidin-1-YL)propyl]piperidine-4-carboxamide
CID 20893344
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 20893365
1-{5-Oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}-N-[3-(pyrrolidin-1-YL)propyl]piperidine-4-carboxamide
CID 20893383
N-[3-(diethylamino)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378707
N-[2-(dimethylamino)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378708

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)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (CID 46378819) is 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is O=C(NCCCN1CCCC1)C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1.
What is the InChIKey of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is KQWGILUYPUFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c29-19(23-10-5-13-26-11-3-4-12-26)16-8-14-27(15-9-16)22-25-28-20(30)17-6-1-2-7-18(17)24-21(28)31-22/h16H,1-15H2,(H,23,29).
What are the key properties of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 444.61 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 46378819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).