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

C22H34N6O2S — CID 46378707

IUPACN-[3-(diethylamino)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C22H34N6O2S/c1-3-26(4-2)13-8-12-23-19(29)16-9-7-14-27(15-16)22-25-28-20(30)17-10-5-6-11-18(17)24-21(28)31-22/h16H,3-15H2,1-2H3,(H,23,29)
InChIKeyWCIFUBPONCABBL-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.09
Rot. Bonds8

About 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

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 (PubChem CID 46378707) has the molecular formula C22H34N6O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
PubChem CID46378707
Molecular FormulaC22H34N6O2S
Molecular Weight446.62 g/mol
Exact Mass446.25
IUPAC NameN-[3-(diethylamino)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C22H34N6O2S/c1-3-26(4-2)13-8-12-23-19(29)16-9-7-14-27(15-16)22-25-28-20(30)17-10-5-6-11-18(17)24-21(28)31-22/h16H,3-15H2,1-2H3,(H,23,29)
InChIKeyWCIFUBPONCABBL-UHFFFAOYSA-N
XLogP2.09
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of 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?
The InChIKey is WCIFUBPONCABBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2S/c1-3-26(4-2)13-8-12-23-19(29)16-9-7-14-27(15-16)22-25-28-20(30)17-10-5-6-11-18(17)24-21(28)31-22/h16H,3-15H2,1-2H3,(H,23,29).
What are the key properties of 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?
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 has a molecular weight of 446.62 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46378707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).