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

C20H22N4O2S2 — CID 55543955

IUPAC7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCN1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)C(c2ccccc2)C1
InChIInChI=1S/C20H22N4O2S2/c1-22-7-8-23(17(12-22)15-5-3-2-4-6-15)19(26)14-27-13-16-11-18(25)24-9-10-28-20(24)21-16/h2-6,9-11,17H,7-8,12-14H2,1H3
InChIKeyVOPWAHVCEDHXAV-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.50
Rot. Bonds5

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

7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 55543955) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID55543955
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCN1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)C(c2ccccc2)C1
InChIInChI=1S/C20H22N4O2S2/c1-22-7-8-23(17(12-22)15-5-3-2-4-6-15)19(26)14-27-13-16-11-18(25)24-9-10-28-20(24)21-16/h2-6,9-11,17H,7-8,12-14H2,1H3
InChIKeyVOPWAHVCEDHXAV-UHFFFAOYSA-N
XLogP2.50
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 55543955) is 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CN1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)C(c2ccccc2)C1.
What is the InChIKey of 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VOPWAHVCEDHXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-22-7-8-23(17(12-22)15-5-3-2-4-6-15)19(26)14-27-13-16-11-18(25)24-9-10-28-20(24)21-16/h2-6,9-11,17H,7-8,12-14H2,1H3.
What are the key properties of 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 414.56 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 55543955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).