6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole

C25H26ClN5S — CID 108777449

IUPAC6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C25H26ClN5S/c1-16-4-6-19(7-5-16)14-21-17(2)27-18(3)28-24(21)30-10-12-31(13-11-30)25-29-22-9-8-20(26)15-23(22)32-25/h4-9,15H,10-14H2,1-3H3
InChIKeyNAVAEEFISPBOCD-UHFFFAOYSA-N
MW464.04 g/mol
LogP5.58
Rot. Bonds4

About 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole

6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 108777449) has the molecular formula C25H26ClN5S and a molecular weight of 464.04 g/mol. Its IUPAC name is 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID108777449
Molecular FormulaC25H26ClN5S
Molecular Weight464.04 g/mol
Exact Mass463.16
IUPAC Name6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C25H26ClN5S/c1-16-4-6-19(7-5-16)14-21-17(2)27-18(3)28-24(21)30-10-12-31(13-11-30)25-29-22-9-8-20(26)15-23(22)32-25/h4-9,15H,10-14H2,1-3H3
InChIKeyNAVAEEFISPBOCD-UHFFFAOYSA-N
XLogP5.58
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.04
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-1,3-benzothiazole
CID 108773898
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
CID 5104023
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108743193
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 71083374
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole (CID 108777449) is 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole is Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1.
What is the InChIKey of 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is NAVAEEFISPBOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5S/c1-16-4-6-19(7-5-16)14-21-17(2)27-18(3)28-24(21)30-10-12-31(13-11-30)25-29-22-9-8-20(26)15-23(22)32-25/h4-9,15H,10-14H2,1-3H3.
What are the key properties of 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole?
6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 464.04 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 108777449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).