N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine

C21H18N2OS — CID 102448175

IUPACN-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
SMILESCOc1ccc(-c2ccc3nc(NCc4ccccc4)sc3c2)cc1
InChIInChI=1S/C21H18N2OS/c1-24-18-10-7-16(8-11-18)17-9-12-19-20(13-17)25-21(23-19)22-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,23)
InChIKeyZHQVIHONSCNKJW-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.58
Rot. Bonds5

About N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine

N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine (PubChem CID 102448175) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
PubChem CID102448175
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC NameN-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
SMILESCOc1ccc(-c2ccc3nc(NCc4ccccc4)sc3c2)cc1
InChIInChI=1S/C21H18N2OS/c1-24-18-10-7-16(8-11-18)17-9-12-19-20(13-17)25-21(23-19)22-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,23)
InChIKeyZHQVIHONSCNKJW-UHFFFAOYSA-N
XLogP5.58
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
6-fluoro-N-[(3-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine
CID 79143476
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
CID 82549061
N-benzyl-5-(4-methoxyphenyl)-1,2-oxazol-3-amine
CID 46173648
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
5-methoxy-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281697
6-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 79518208
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182703

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine (CID 102448175) is N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine is COc1ccc(-c2ccc3nc(NCc4ccccc4)sc3c2)cc1.
What is the InChIKey of N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine?
The InChIKey is ZHQVIHONSCNKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-24-18-10-7-16(8-11-18)17-9-12-19-20(13-17)25-21(23-19)22-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,23).
What are the key properties of N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine?
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine has a molecular weight of 346.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 102448175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).