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

C24H31N3OS — CID 14575772

IUPACN-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCc1cccc(C)c1OC(C)CN1CCC(N(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H31N3OS/c1-17-8-7-9-18(2)23(17)28-19(3)16-27-14-12-20(13-15-27)26(4)24-25-21-10-5-6-11-22(21)29-24/h5-11,19-20H,12-16H2,1-4H3
InChIKeySZPPKNSXBPIVPI-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.28
Rot. Bonds6

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

N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 14575772) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
PubChem CID14575772
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC NameN-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
SMILESCc1cccc(C)c1OC(C)CN1CCC(N(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H31N3OS/c1-17-8-7-9-18(2)23(17)28-19(3)16-27-14-12-20(13-15-27)26(4)24-25-21-10-5-6-11-22(21)29-24/h5-11,19-20H,12-16H2,1-4H3
InChIKeySZPPKNSXBPIVPI-UHFFFAOYSA-N
XLogP5.28
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 161350865
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79116231
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 55346195
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143
N-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 141142591
N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
1-[4-[1,3-benzothiazol-2-yl(benzyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 14575854
(2R)-1-[4-[(1,3-benzothiazol-2-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95606777
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-3-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14576004
N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 67925700
but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol
CID 67925663

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine (CID 14575772) is N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine is Cc1cccc(C)c1OC(C)CN1CCC(N(C)c2nc3ccccc3s2)CC1.
What is the InChIKey of N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
The InChIKey is SZPPKNSXBPIVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-17-8-7-9-18(2)23(17)28-19(3)16-27-14-12-20(13-15-27)26(4)24-25-21-10-5-6-11-22(21)29-24/h5-11,19-20H,12-16H2,1-4H3.
What are the key properties of N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine?
N-[1-[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 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,6-dimethylphenoxy)propyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 14575772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).