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

C20H29N5O3S — CID 46378734

IUPACN-(3-ethoxypropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C20H29N5O3S/c1-2-28-12-6-10-21-17(26)14-7-5-11-24(13-14)20-23-25-18(27)15-8-3-4-9-16(15)22-19(25)29-20/h14H,2-13H2,1H3,(H,21,26)
InChIKeyLMSWWTAQGYZIQL-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.79
Rot. Bonds7

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

N-(3-ethoxypropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 46378734) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-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-ethoxypropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
PubChem CID46378734
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN-(3-ethoxypropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C20H29N5O3S/c1-2-28-12-6-10-21-17(26)14-7-5-11-24(13-14)20-23-25-18(27)15-8-3-4-9-16(15)22-19(25)29-20/h14H,2-13H2,1H3,(H,21,26)
InChIKeyLMSWWTAQGYZIQL-UHFFFAOYSA-N
XLogP1.79
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.79
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

N-(2-cyclohex-1-en-1-ylethyl)-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 3240049
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
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-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-butyl-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378810
1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-[3-(1-pyrrolidinyl)propyl]-4-piperidinecarboxamide
CID 46378819
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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-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-ethoxypropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (CID 46378734) is N-(3-ethoxypropyl)-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-ethoxypropyl)-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-ethoxypropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is CCOCCCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of N-(3-ethoxypropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is LMSWWTAQGYZIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-2-28-12-6-10-21-17(26)14-7-5-11-24(13-14)20-23-25-18(27)15-8-3-4-9-16(15)22-19(25)29-20/h14H,2-13H2,1H3,(H,21,26).
What are the key properties of N-(3-ethoxypropyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
N-(3-ethoxypropyl)-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 419.55 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-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 46378734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).