N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

C22H25N5O4S — CID 20893357

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)sc2n1
InChIInChI=1S/C22H25N5O4S/c1-2-3-15-13-19(28)27-21(24-15)32-22(25-27)26-8-6-14(7-9-26)20(29)23-16-4-5-17-18(12-16)31-11-10-30-17/h4-5,12-14H,2-3,6-11H2,1H3,(H,23,29)
InChIKeyVKMYVPWNHRVGEY-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.73
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20893357) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20893357
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)sc2n1
InChIInChI=1S/C22H25N5O4S/c1-2-3-15-13-19(28)27-21(24-15)32-22(25-27)26-8-6-14(7-9-26)20(29)23-16-4-5-17-18(12-16)31-11-10-30-17/h4-5,12-14H,2-3,6-11H2,1H3,(H,23,29)
InChIKeyVKMYVPWNHRVGEY-UHFFFAOYSA-N
XLogP2.73
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20893357) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is CCCc1cc(=O)n2nc(N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)sc2n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is VKMYVPWNHRVGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-2-3-15-13-19(28)27-21(24-15)32-22(25-27)26-8-6-14(7-9-26)20(29)23-16-4-5-17-18(12-16)31-11-10-30-17/h4-5,12-14H,2-3,6-11H2,1H3,(H,23,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20893357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).