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

C16H23N5O3S — CID 20893040

IUPACN-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOCCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C16H23N5O3S/c1-11-9-13(22)21-15(18-11)25-16(19-21)20-7-3-5-12(10-20)14(23)17-6-4-8-24-2/h9,12H,3-8,10H2,1-2H3,(H,17,23)
InChIKeyKPZQCZSVCFKGNU-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.83
Rot. Bonds6

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

N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893040) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893040
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC NameN-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOCCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C16H23N5O3S/c1-11-9-13(22)21-15(18-11)25-16(19-21)20-7-3-5-12(10-20)14(23)17-6-4-8-24-2/h9,12H,3-8,10H2,1-2H3,(H,17,23)
InChIKeyKPZQCZSVCFKGNU-UHFFFAOYSA-N
XLogP0.83
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.83
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-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893040) is N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is COCCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1.
What is the InChIKey of N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is KPZQCZSVCFKGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-11-9-13(22)21-15(18-11)25-16(19-21)20-7-3-5-12(10-20)14(23)17-6-4-8-24-2/h9,12H,3-8,10H2,1-2H3,(H,17,23).
What are the key properties of N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).