2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one

C24H22ClN5O2S — CID 108809616

IUPAC2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCCc1ccc2nc(N3CCN(C(=O)c4cnc(-c5ccc(Cl)cc5)[nH]c4=O)CC3)sc2c1
InChIInChI=1S/C24H22ClN5O2S/c1-2-15-3-8-19-20(13-15)33-24(27-19)30-11-9-29(10-12-30)23(32)18-14-26-21(28-22(18)31)16-4-6-17(25)7-5-16/h3-8,13-14H,2,9-12H2,1H3,(H,26,28,31)
InChIKeyMPCMUWOCPDSDOM-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.22
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one

2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 108809616) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID108809616
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC Name2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCCc1ccc2nc(N3CCN(C(=O)c4cnc(-c5ccc(Cl)cc5)[nH]c4=O)CC3)sc2c1
InChIInChI=1S/C24H22ClN5O2S/c1-2-15-3-8-19-20(13-15)33-24(27-19)30-11-9-29(10-12-30)23(32)18-14-26-21(28-22(18)31)16-4-6-17(25)7-5-16/h3-8,13-14H,2,9-12H2,1H3,(H,26,28,31)
InChIKeyMPCMUWOCPDSDOM-UHFFFAOYSA-N
XLogP4.22
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115059
(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538954
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7538941
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108756308
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 121083127
1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
CID 108811548
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 108756307
5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72936868

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one (CID 108809616) is 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one is CCc1ccc2nc(N3CCN(C(=O)c4cnc(-c5ccc(Cl)cc5)[nH]c4=O)CC3)sc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is MPCMUWOCPDSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-2-15-3-8-19-20(13-15)33-24(27-19)30-11-9-29(10-12-30)23(32)18-14-26-21(28-22(18)31)16-4-6-17(25)7-5-16/h3-8,13-14H,2,9-12H2,1H3,(H,26,28,31).
What are the key properties of 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one?
2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 479.99 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 108809616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).