4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

C24H22ClN5O3S — CID 136782607

IUPAC4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(C(=O)N3CCN(c4nc5ccc(Cl)cc5s4)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C24H22ClN5O3S/c1-33-17-5-2-15(3-6-17)12-21-26-19(14-22(31)28-21)23(32)29-8-10-30(11-9-29)24-27-18-7-4-16(25)13-20(18)34-24/h2-7,13-14H,8-12H2,1H3,(H,26,28,31)
InChIKeyYCDHWANGBUUBEY-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.59
Rot. Bonds5

About 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 136782607) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID136782607
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC Name4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(C(=O)N3CCN(c4nc5ccc(Cl)cc5s4)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C24H22ClN5O3S/c1-33-17-5-2-15(3-6-17)12-21-26-19(14-22(31)28-21)23(32)29-8-10-30(11-9-29)24-27-18-7-4-16(25)13-20(18)34-24/h2-7,13-14H,8-12H2,1H3,(H,26,28,31)
InChIKeyYCDHWANGBUUBEY-UHFFFAOYSA-N
XLogP3.59
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
4-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136782564
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 7539074
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 8720069
(5-bromofuran-2-yl)-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982259
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 108765540
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 136782607) is 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2nc(C(=O)N3CCN(c4nc5ccc(Cl)cc5s4)CC3)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is YCDHWANGBUUBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c1-33-17-5-2-15(3-6-17)12-21-26-19(14-22(31)28-21)23(32)29-8-10-30(11-9-29)24-27-18-7-4-16(25)13-20(18)34-24/h2-7,13-14H,8-12H2,1H3,(H,26,28,31).
What are the key properties of 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 495.99 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136782607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).