2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C22H32N6O2S — CID 46378726

IUPAC2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCCCN1CCN(C(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1
InChIInChI=1S/C22H32N6O2S/c1-2-9-25-11-13-26(14-12-25)19(29)16-6-5-10-27(15-16)22-24-28-20(30)17-7-3-4-8-18(17)23-21(28)31-22/h16H,2-15H2,1H3
InChIKeyQHRVYDLSWMKGMP-UHFFFAOYSA-N
MW444.61 g/mol
LogP1.80
Rot. Bonds4

About 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 46378726) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID46378726
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCCCN1CCN(C(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1
InChIInChI=1S/C22H32N6O2S/c1-2-9-25-11-13-26(14-12-25)19(29)16-6-5-10-27(15-16)22-24-28-20(30)17-7-3-4-8-18(17)23-21(28)31-22/h16H,2-15H2,1H3
InChIKeyQHRVYDLSWMKGMP-UHFFFAOYSA-N
XLogP1.80
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-Cyclopentyl-1-{5-oxo-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-B]quinazolin-2-YL}piperidine-3-carboxamide
CID 46378706
2-[3-(Morpholine-4-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 46378723
2-[3-(Piperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 46378742
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
1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 46378716
1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-propyl-3-piperidinecarboxamide
CID 46378717
N-[2-(diethylamino)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378718
N-(3-morpholin-4-ylpropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378719
N-cyclopropyl-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378720
N-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 46378726) is 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is CCCN1CCN(C(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1.
What is the InChIKey of 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is QHRVYDLSWMKGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-2-9-25-11-13-26(14-12-25)19(29)16-6-5-10-27(15-16)22-24-28-20(30)17-7-3-4-8-18(17)23-21(28)31-22/h16H,2-15H2,1H3.
What are the key properties of 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 444.61 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 46378726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).