N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide

C17H16N2O2S — CID 154802014

IUPACN-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc3scnc3c2)c1
InChIInChI=1S/C17H16N2O2S/c1-21-14-4-2-3-12(9-14)7-8-18-17(20)13-5-6-16-15(10-13)19-11-22-16/h2-6,9-11H,7-8H2,1H3,(H,18,20)
InChIKeyMMTYRJWFQAYJIJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.28
Rot. Bonds5

About N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide

N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 154802014) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
PubChem CID154802014
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc3scnc3c2)c1
InChIInChI=1S/C17H16N2O2S/c1-21-14-4-2-3-12(9-14)7-8-18-17(20)13-5-6-16-15(10-13)19-11-22-16/h2-6,9-11H,7-8H2,1H3,(H,18,20)
InChIKeyMMTYRJWFQAYJIJ-UHFFFAOYSA-N
XLogP3.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-2-methyl-1,3-benzoxazole-5-carboxamide
CID 110387937
4-chloro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 113098173
3-N-(2-methoxyethyl)-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109052520
3,5-dibromo-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107980616
4-(aminomethyl)-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 103794996
5-bromo-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 47041883
1-N-[2-(3-methoxyphenyl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 109048051
1-N-[2-(3-methoxyphenyl)ethyl]-3-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109055482
N-[2-(3-methoxyphenyl)ethyl]-1,3-dimethyl-2-oxoquinoxaline-6-carboxamide
CID 53003089
4-N-cycloheptyl-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 109048043
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
6-(benzylamino)-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109155485

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide (CID 154802014) is N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide is COc1cccc(CCNC(=O)c2ccc3scnc3c2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is MMTYRJWFQAYJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-14-4-2-3-12(9-14)7-8-18-17(20)13-5-6-16-15(10-13)19-11-22-16/h2-6,9-11H,7-8H2,1H3,(H,18,20).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 154802014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).