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

C21H25N3O2S — CID 24740639

IUPACN-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CN2CCC(Nc3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C21H25N3O2S/c1-25-18-8-7-15(13-19(18)26-2)14-24-11-9-16(10-12-24)22-21-23-17-5-3-4-6-20(17)27-21/h3-8,13,16H,9-12,14H2,1-2H3,(H,22,23)
InChIKeyQQZYHMFTJAQTNV-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.39
Rot. Bonds6

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

N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 24740639) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID24740639
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CN2CCC(Nc3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C21H25N3O2S/c1-25-18-8-7-15(13-19(18)26-2)14-24-11-9-16(10-12-24)22-21-23-17-5-3-4-6-20(17)27-21/h3-8,13,16H,9-12,14H2,1-2H3,(H,22,23)
InChIKeyQQZYHMFTJAQTNV-UHFFFAOYSA-N
XLogP4.39
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (CID 24740639) is N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is COc1ccc(CN2CCC(Nc3nc4ccccc4s3)CC2)cc1OC.
What is the InChIKey of N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is QQZYHMFTJAQTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-25-18-8-7-15(13-19(18)26-2)14-24-11-9-16(10-12-24)22-21-23-17-5-3-4-6-20(17)27-21/h3-8,13,16H,9-12,14H2,1-2H3,(H,22,23).
What are the key properties of N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 383.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 24740639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).