7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H21N3O4S — CID 42934090

IUPAC7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C21H21N3O4S/c25-19-12-16(22-21-24(19)7-10-29-21)13-23-5-3-14(4-6-23)20(26)15-1-2-17-18(11-15)28-9-8-27-17/h1-2,7,10-12,14H,3-6,8-9,13H2
InChIKeySRVNSBAFRJDJHU-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.62
Rot. Bonds4

About 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42934090) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42934090
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C21H21N3O4S/c25-19-12-16(22-21-24(19)7-10-29-21)13-23-5-3-14(4-6-23)20(26)15-1-2-17-18(11-15)28-9-8-27-17/h1-2,7,10-12,14H,3-6,8-9,13H2
InChIKeySRVNSBAFRJDJHU-UHFFFAOYSA-N
XLogP2.62
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42934090) is 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SRVNSBAFRJDJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-19-12-16(22-21-24(19)7-10-29-21)13-23-5-3-14(4-6-23)20(26)15-1-2-17-18(11-15)28-9-8-27-17/h1-2,7,10-12,14H,3-6,8-9,13H2.
What are the key properties of 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 411.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42934090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).