(3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C25H26N4O2S — CID 30608315

IUPAC(3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(C[C@H]1CSc2nccc(=O)n21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N4O2S/c30-22-11-12-26-25-29(22)21(18-32-25)17-23(31)27-13-15-28(16-14-27)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,21,24H,13-18H2/t21-/m0/s1
InChIKeyZDGWXLCAYXFCNG-NRFANRHFSA-N
MW446.58 g/mol
LogP3.21
Rot. Bonds5

About (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

(3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 30608315) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID30608315
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name(3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=C(C[C@H]1CSc2nccc(=O)n21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N4O2S/c30-22-11-12-26-25-29(22)21(18-32-25)17-23(31)27-13-15-28(16-14-27)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,21,24H,13-18H2/t21-/m0/s1
InChIKeyZDGWXLCAYXFCNG-NRFANRHFSA-N
XLogP3.21
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16867716
(3S)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51499478
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
CID 2954380
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 30608315) is (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=C(C[C@H]1CSc2nccc(=O)n21)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZDGWXLCAYXFCNG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-22-11-12-26-25-29(22)21(18-32-25)17-23(31)27-13-15-28(16-14-27)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,21,24H,13-18H2/t21-/m0/s1.
What are the key properties of (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
(3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 446.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 30608315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).