1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H31N3OS — CID 43982791

IUPAC1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2sc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)nc2c1C
InChIInChI=1S/C24H31N3OS/c1-15-3-4-20-21(16(15)2)25-23(29-20)27-7-5-26(6-8-27)22(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h3-4,17-19H,5-14H2,1-2H3
InChIKeyARQVQOLYLULDKE-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.78
Rot. Bonds2

About 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43982791) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43982791
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc2sc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)nc2c1C
InChIInChI=1S/C24H31N3OS/c1-15-3-4-20-21(16(15)2)25-23(29-20)27-7-5-26(6-8-27)22(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h3-4,17-19H,5-14H2,1-2H3
InChIKeyARQVQOLYLULDKE-UHFFFAOYSA-N
XLogP4.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 146078030
1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 2941646
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903709
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7294798
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 41139683
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 26843309
1-adamantyl-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731208
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
CID 41146429

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43982791) is 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1ccc2sc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)nc2c1C.
What is the InChIKey of 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ARQVQOLYLULDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-15-3-4-20-21(16(15)2)25-23(29-20)27-7-5-26(6-8-27)22(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h3-4,17-19H,5-14H2,1-2H3.
What are the key properties of 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 409.60 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43982791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).