N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine

C24H31N3OS — CID 161350865

IUPACN-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCc1cccc(C)c1OC(C)CC1CC(N(C)c2nc3ccccc3s2)CCN1
InChIInChI=1S/C24H31N3OS/c1-16-8-7-9-17(2)23(16)28-18(3)14-19-15-20(12-13-25-19)27(4)24-26-21-10-5-6-11-22(21)29-24/h5-11,18-20,25H,12-15H2,1-4H3
InChIKeyVNXGPTUUEGLIIH-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.33
Rot. Bonds6

About N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine

N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 161350865) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
PubChem CID161350865
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC NameN-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCc1cccc(C)c1OC(C)CC1CC(N(C)c2nc3ccccc3s2)CCN1
InChIInChI=1S/C24H31N3OS/c1-16-8-7-9-17(2)23(16)28-18(3)14-19-15-20(12-13-25-19)27(4)24-26-21-10-5-6-11-22(21)29-24/h5-11,18-20,25H,12-15H2,1-4H3
InChIKeyVNXGPTUUEGLIIH-UHFFFAOYSA-N
XLogP5.33
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14575772
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79116231
N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
N-methyl-N-(3-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 14576069
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 71642311
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143
N-(2-cyclopropylethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 133398444
N-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 141142591
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
2-(1,3-benzothiazol-2-ylmethoxy)-3-methylaniline
CID 104630915
N-(azetidin-3-yl)-N-ethyl-1,3-benzothiazol-2-amine
CID 66182631

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine (CID 161350865) is N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine is Cc1cccc(C)c1OC(C)CC1CC(N(C)c2nc3ccccc3s2)CCN1.
What is the InChIKey of N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is VNXGPTUUEGLIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-16-8-7-9-17(2)23(16)28-18(3)14-19-15-20(12-13-25-19)27(4)24-26-21-10-5-6-11-22(21)29-24/h5-11,18-20,25H,12-15H2,1-4H3.
What are the key properties of N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 409.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 161350865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).