1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine

C22H27N3O2S — CID 46882447

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
SMILESCCOc1cc(NC2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC
InChIInChI=1S/C22H27N3O2S/c1-3-27-20-14-17(8-9-19(20)26-2)23-16-10-12-25(13-11-16)15-22-24-18-6-4-5-7-21(18)28-22/h4-9,14,16,23H,3,10-13,15H2,1-2H3
InChIKeyPLCWSMXIZXVZJL-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.78
Rot. Bonds7

About 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine

1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine (PubChem CID 46882447) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
PubChem CID46882447
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
SMILESCCOc1cc(NC2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC
InChIInChI=1S/C22H27N3O2S/c1-3-27-20-14-17(8-9-19(20)26-2)23-16-10-12-25(13-11-16)15-22-24-18-6-4-5-7-21(18)28-22/h4-9,14,16,23H,3,10-13,15H2,1-2H3
InChIKeyPLCWSMXIZXVZJL-UHFFFAOYSA-N
XLogP4.78
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 24740748
N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865
2-[[4-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 30725962
N-(3-ethoxy-4-methoxyphenyl)-1-methylazepan-4-amine
CID 65070278
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112769547
4-(3-ethoxy-4-methoxyanilino)cyclohexan-1-ol
CID 106594039
2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 8711855
4-N-(1-benzylpiperidin-4-yl)-2-methoxybenzene-1,4-diamine
CID 58608359
2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine (CID 46882447) is 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine is CCOc1cc(NC2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine?
The InChIKey is PLCWSMXIZXVZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-27-20-14-17(8-9-19(20)26-2)23-16-10-12-25(13-11-16)15-22-24-18-6-4-5-7-21(18)28-22/h4-9,14,16,23H,3,10-13,15H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine?
1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine has a molecular weight of 397.54 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine is sourced from PubChem (CID 46882447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).