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

C18H27N5O3S — CID 20893041

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCCCOC(C)C)C3)sc2n1
InChIInChI=1S/C18H27N5O3S/c1-12(2)26-9-5-7-19-16(25)14-6-4-8-22(11-14)18-21-23-15(24)10-13(3)20-17(23)27-18/h10,12,14H,4-9,11H2,1-3H3,(H,19,25)
InChIKeyQTZWSEJWKFKQSM-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.61
Rot. Bonds7

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

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide (PubChem CID 20893041) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
PubChem CID20893041
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCCCOC(C)C)C3)sc2n1
InChIInChI=1S/C18H27N5O3S/c1-12(2)26-9-5-7-19-16(25)14-6-4-8-22(11-14)18-21-23-15(24)10-13(3)20-17(23)27-18/h10,12,14H,4-9,11H2,1-3H3,(H,19,25)
InChIKeyQTZWSEJWKFKQSM-UHFFFAOYSA-N
XLogP1.61
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.61
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 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide (CID 20893041) is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide is Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCCOC(C)C)C3)sc2n1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The InChIKey is QTZWSEJWKFKQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-12(2)26-9-5-7-19-16(25)14-6-4-8-22(11-14)18-21-23-15(24)10-13(3)20-17(23)27-18/h10,12,14H,4-9,11H2,1-3H3,(H,19,25).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide is sourced from PubChem (CID 20893041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).