3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H21N5OS2 — CID 67699849

IUPAC3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2c(CCN3CCN(c4nsc5ccccc45)CC3)csc2n1
InChIInChI=1S/C20H21N5OS2/c1-14-12-18(26)25-15(13-27-20(25)21-14)6-7-23-8-10-24(11-9-23)19-16-4-2-3-5-17(16)28-22-19/h2-5,12-13H,6-11H2,1H3
InChIKeyHBDMNQFRKWLFNE-UHFFFAOYSA-N
MW411.56 g/mol
LogP3.04
Rot. Bonds4

About 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 67699849) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID67699849
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2c(CCN3CCN(c4nsc5ccccc45)CC3)csc2n1
InChIInChI=1S/C20H21N5OS2/c1-14-12-18(26)25-15(13-27-20(25)21-14)6-7-23-8-10-24(11-9-23)19-16-4-2-3-5-17(16)28-22-19/h2-5,12-13H,6-11H2,1H3
InChIKeyHBDMNQFRKWLFNE-UHFFFAOYSA-N
XLogP3.04
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 15057460
ethyl 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-oxoindazole-1-carboxylate
CID 10096660
5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one
CID 10072265
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 174338775
6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-5,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 18963751
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 54670950
3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea
CID 156704328
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 67699849) is 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2c(CCN3CCN(c4nsc5ccccc45)CC3)csc2n1.
What is the InChIKey of 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HBDMNQFRKWLFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-14-12-18(26)25-15(13-27-20(25)21-14)6-7-23-8-10-24(11-9-23)19-16-4-2-3-5-17(16)28-22-19/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 411.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 67699849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).