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

C19H28N6O2S — CID 46378708

IUPACN-[2-(dimethylamino)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCN(C)CCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C19H28N6O2S/c1-23(2)11-9-20-16(26)13-6-5-10-24(12-13)19-22-25-17(27)14-7-3-4-8-15(14)21-18(25)28-19/h13H,3-12H2,1-2H3,(H,20,26)
InChIKeyCBDDZIGJTPYJNC-UHFFFAOYSA-N
MW404.54 g/mol
LogP0.92
Rot. Bonds5

About 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

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 (PubChem CID 46378708) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
PubChem CID46378708
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC NameN-[2-(dimethylamino)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESCN(C)CCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C19H28N6O2S/c1-23(2)11-9-20-16(26)13-6-5-10-24(12-13)19-22-25-17(27)14-7-3-4-8-15(14)21-18(25)28-19/h13H,3-12H2,1-2H3,(H,20,26)
InChIKeyCBDDZIGJTPYJNC-UHFFFAOYSA-N
XLogP0.92
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCNC(=O)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of 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?
The InChIKey is CBDDZIGJTPYJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-23(2)11-9-20-16(26)13-6-5-10-24(12-13)19-22-25-17(27)14-7-3-4-8-15(14)21-18(25)28-19/h13H,3-12H2,1-2H3,(H,20,26).
What are the key properties of 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?
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 has a molecular weight of 404.54 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46378708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).