6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H19N3O3S — CID 107406542

IUPAC6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC1(O)CCCN(C(=O)c2cnc3n(c2=O)CCS3)CC1
InChIInChI=1S/C14H19N3O3S/c1-14(20)3-2-5-16(6-4-14)11(18)10-9-15-13-17(12(10)19)7-8-21-13/h9,20H,2-8H2,1H3
InChIKeyNMLXLUXLWGXSNR-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.73
Rot. Bonds1

About 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 107406542) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID107406542
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC1(O)CCCN(C(=O)c2cnc3n(c2=O)CCS3)CC1
InChIInChI=1S/C14H19N3O3S/c1-14(20)3-2-5-16(6-4-14)11(18)10-9-15-13-17(12(10)19)7-8-21-13/h9,20H,2-8H2,1H3
InChIKeyNMLXLUXLWGXSNR-UHFFFAOYSA-N
XLogP0.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 107406542) is 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC1(O)CCCN(C(=O)c2cnc3n(c2=O)CCS3)CC1.
What is the InChIKey of 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NMLXLUXLWGXSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-14(20)3-2-5-16(6-4-14)11(18)10-9-15-13-17(12(10)19)7-8-21-13/h9,20H,2-8H2,1H3.
What are the key properties of 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 309.39 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-4-methylazepane-1-carbonyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 107406542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).