N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

C22H27N3O2S — CID 24740748

IUPACN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIInChI=1S/C22H27N3O2S/c1-3-27-20-14-16(8-9-19(20)26-2)15-25-12-10-17(11-13-25)23-22-24-18-6-4-5-7-21(18)28-22/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,24)
InChIKeyAZFULYRYQKRUCE-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.78
Rot. Bonds7

About N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 24740748) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID24740748
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIInChI=1S/C22H27N3O2S/c1-3-27-20-14-16(8-9-19(20)26-2)15-25-12-10-17(11-13-25)23-22-24-18-6-4-5-7-21(18)28-22/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,24)
InChIKeyAZFULYRYQKRUCE-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

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-N-(3-ethoxy-4-methoxyphenyl)piperidin-4-amine
CID 46882447
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-propylpyrimidin-2-amine
CID 68779447
5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 68787116
5-bromo-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyridin-2-amine
CID 24855078
ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612185
[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazol-6-yl] ethyl carbonate
CID 87201767
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
N-[(3R)-1-ethylpiperidin-3-yl]-1,3-benzothiazol-2-amine
CID 51983203
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (CID 24740748) is N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC.
What is the InChIKey of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is AZFULYRYQKRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-27-20-14-16(8-9-19(20)26-2)15-25-12-10-17(11-13-25)23-22-24-18-6-4-5-7-21(18)28-22/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,24).
What are the key properties of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-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 N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 24740748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).