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

C22H32N6O3S — CID 46378719

IUPACN-(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
SMILESO=C(NCCCN1CCOCC1)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C22H32N6O3S/c29-19(23-8-4-9-26-11-13-31-14-12-26)16-5-3-10-27(15-16)22-25-28-20(30)17-6-1-2-7-18(17)24-21(28)32-22/h16H,1-15H2,(H,23,29)
InChIKeyNFKBIFVSDJWHII-UHFFFAOYSA-N
MW460.60 g/mol
LogP1.08
Rot. Bonds6

About 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

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 (PubChem CID 46378719) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID46378719
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC NameN-(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
SMILESO=C(NCCCN1CCOCC1)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C22H32N6O3S/c29-19(23-8-4-9-26-11-13-31-14-12-26)16-5-3-10-27(15-16)22-25-28-20(30)17-6-1-2-7-18(17)24-21(28)32-22/h16H,1-15H2,(H,23,29)
InChIKeyNFKBIFVSDJWHII-UHFFFAOYSA-N
XLogP1.08
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-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
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378724
1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 46378725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCN1CCOCC1)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of 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?
The InChIKey is NFKBIFVSDJWHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c29-19(23-8-4-9-26-11-13-31-14-12-26)16-5-3-10-27(15-16)22-25-28-20(30)17-6-1-2-7-18(17)24-21(28)32-22/h16H,1-15H2,(H,23,29).
What are the key properties of 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?
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 has a molecular weight of 460.60 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46378719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).