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

C21H24N4O2S — CID 14372045

IUPAC6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3noc4ccccc34)CC1)CCS2
InChIInChI=1S/C21H24N4O2S/c1-14-16(20(26)25-12-13-28-21(25)22-14)8-11-24-9-6-15(7-10-24)19-17-4-2-3-5-18(17)27-23-19/h2-5,15H,6-13H2,1H3
InChIKeyPHYXFDOUTZKNTF-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.22
Rot. Bonds4

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

6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14372045) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID14372045
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2n(c(=O)c1CCN1CCC(c3noc4ccccc34)CC1)CCS2
InChIInChI=1S/C21H24N4O2S/c1-14-16(20(26)25-12-13-28-21(25)22-14)8-11-24-9-6-15(7-10-24)19-17-4-2-3-5-18(17)27-23-19/h2-5,15H,6-13H2,1H3
InChIKeyPHYXFDOUTZKNTF-UHFFFAOYSA-N
XLogP3.22
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 14372045) is 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4ccccc34)CC1)CCS2.
What is the InChIKey of 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PHYXFDOUTZKNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-16(20(26)25-12-13-28-21(25)22-14)8-11-24-9-6-15(7-10-24)19-17-4-2-3-5-18(17)27-23-19/h2-5,15H,6-13H2,1H3.
What are the key properties of 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 396.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14372045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).