7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H19Cl2N3O3S2 — CID 55955626

IUPAC7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C21H19Cl2N3O3S2/c22-16-2-1-14(9-17(16)23)20(29)13-3-5-25(6-4-13)19(28)12-30-11-15-10-18(27)26-7-8-31-21(26)24-15/h1-2,7-10,13H,3-6,11-12H2
InChIKeyDKOBMEYBQGEUTI-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.42
Rot. Bonds6

About 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55955626) has the molecular formula C21H19Cl2N3O3S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID55955626
Molecular FormulaC21H19Cl2N3O3S2
Molecular Weight496.44 g/mol
Exact Mass495.02
IUPAC Name7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C21H19Cl2N3O3S2/c22-16-2-1-14(9-17(16)23)20(29)13-3-5-25(6-4-13)19(28)12-30-11-15-10-18(27)26-7-8-31-21(26)24-15/h1-2,7-10,13H,3-6,11-12H2
InChIKeyDKOBMEYBQGEUTI-UHFFFAOYSA-N
XLogP4.42
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 55955626) is 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DKOBMEYBQGEUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S2/c22-16-2-1-14(9-17(16)23)20(29)13-3-5-25(6-4-13)19(28)12-30-11-15-10-18(27)26-7-8-31-21(26)24-15/h1-2,7-10,13H,3-6,11-12H2.
What are the key properties of 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 496.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55955626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).