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

C19H29N5O3S — CID 20893364

IUPACN-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCOCC)CC3)sc2n1
InChIInChI=1S/C19H29N5O3S/c1-3-6-15-13-16(25)24-18(21-15)28-19(22-24)23-10-7-14(8-11-23)17(26)20-9-5-12-27-4-2/h13-14H,3-12H2,1-2H3,(H,20,26)
InChIKeyCLJVTFBGOYVMSF-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.86
Rot. Bonds9

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

N-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20893364) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20893364
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC NameN-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCOCC)CC3)sc2n1
InChIInChI=1S/C19H29N5O3S/c1-3-6-15-13-16(25)24-18(21-15)28-19(22-24)23-10-7-14(8-11-23)17(26)20-9-5-12-27-4-2/h13-14H,3-12H2,1-2H3,(H,20,26)
InChIKeyCLJVTFBGOYVMSF-UHFFFAOYSA-N
XLogP1.86
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.86
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-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20893364) is N-(3-ethoxypropyl)-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-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-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)NCCCOCC)CC3)sc2n1.
What is the InChIKey of N-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is CLJVTFBGOYVMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-3-6-15-13-16(25)24-18(21-15)28-19(22-24)23-10-7-14(8-11-23)17(26)20-9-5-12-27-4-2/h13-14H,3-12H2,1-2H3,(H,20,26).
What are the key properties of N-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(3-ethoxypropyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 1.86, 9 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-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20893364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).