N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide

C21H15Cl2N3O2S — CID 142980039

IUPACN-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide
SMILESNCOc1ccc(N(C(=O)c2ccc(Cl)cc2Cl)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15Cl2N3O2S/c22-13-5-10-16(17(23)11-13)20(27)26(14-6-8-15(9-7-14)28-12-24)21-25-18-3-1-2-4-19(18)29-21/h1-11H,12,24H2
InChIKeyOTPAVFMFDVSIIF-UHFFFAOYSA-N
MW444.34 g/mol
LogP5.88
Rot. Bonds5

About N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide

N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide (PubChem CID 142980039) has the molecular formula C21H15Cl2N3O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide
PubChem CID142980039
Molecular FormulaC21H15Cl2N3O2S
Molecular Weight444.34 g/mol
Exact Mass443.03
IUPAC NameN-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide
SMILESNCOc1ccc(N(C(=O)c2ccc(Cl)cc2Cl)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H15Cl2N3O2S/c22-13-5-10-16(17(23)11-13)20(27)26(14-6-8-15(9-7-14)28-12-24)21-25-18-3-1-2-4-19(18)29-21/h1-11H,12,24H2
InChIKeyOTPAVFMFDVSIIF-UHFFFAOYSA-N
XLogP5.88
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-methoxyphenyl)benzamide
CID 11280885
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(3,4-diethoxyphenyl)benzamide
CID 11419624
N-(1,3-benzothiazol-2-yl)-4-chloro-N-(4-ethylphenyl)benzamide
CID 2345159
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855
N-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2467124
N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(2,4-dichlorophenoxy)acetamide
CID 41109508
N-(1,3-benzothiazol-2-yl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 55381075
N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 34189759
1,3-benzothiazol-2-yl-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]carbamic acid
CID 67415802
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzamide;N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-2-amine
CID 157050743
2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N-ethyl-N-methyl-1,3-thiazole-5-carboxamide
CID 59712055

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide?
The IUPAC name of N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide (CID 142980039) is N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide.
What is the SMILES notation for N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide?
The canonical SMILES for N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide is NCOc1ccc(N(C(=O)c2ccc(Cl)cc2Cl)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide?
The InChIKey is OTPAVFMFDVSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S/c22-13-5-10-16(17(23)11-13)20(27)26(14-6-8-15(9-7-14)28-12-24)21-25-18-3-1-2-4-19(18)29-21/h1-11H,12,24H2.
What are the key properties of N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide?
N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide has a molecular weight of 444.34 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide is sourced from PubChem (CID 142980039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).