N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine

C21H21ClN2O2S — CID 141294368

IUPACN-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(-c2nc(Nc3ccc(Cl)cc3)sc2C)cc2c1OC(C)(C)C2
InChIInChI=1S/C21H21ClN2O2S/c1-12-18(24-20(27-12)23-16-7-5-15(22)6-8-16)13-9-14-11-21(2,3)26-19(14)17(10-13)25-4/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyYVAJMOAVJLJDJH-UHFFFAOYSA-N
MW400.93 g/mol
LogP6.24
Rot. Bonds4

About N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine

N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine (PubChem CID 141294368) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
PubChem CID141294368
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC NameN-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(-c2nc(Nc3ccc(Cl)cc3)sc2C)cc2c1OC(C)(C)C2
InChIInChI=1S/C21H21ClN2O2S/c1-12-18(24-20(27-12)23-16-7-5-15(22)6-8-16)13-9-14-11-21(2,3)26-19(14)17(10-13)25-4/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyYVAJMOAVJLJDJH-UHFFFAOYSA-N
XLogP6.24
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
CID 141363051
N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
CID 163810231
N-(3-chloro-4-fluorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-amine
CID 141248403
2-chloro-N-[4-(2,2-dimethyl-7-propoxy-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 141366986
4-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 23882311
4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 141248401
4-(4-chlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,3-thiazol-2-amine
CID 118713967
4-(3,4-dichlorophenyl)-5-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 126050050
N-(3,5-dichlorophenyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126055578
methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 126050772
N-[3-[2-(5-chloro-2-methoxyanilino)-5-methyl-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide
CID 25130141
4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
CID 62326333

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine (CID 141294368) is N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine is COc1cc(-c2nc(Nc3ccc(Cl)cc3)sc2C)cc2c1OC(C)(C)C2.
What is the InChIKey of N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine?
The InChIKey is YVAJMOAVJLJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-12-18(24-20(27-12)23-16-7-5-15(22)6-8-16)13-9-14-11-21(2,3)26-19(14)17(10-13)25-4/h5-10H,11H2,1-4H3,(H,23,24).
What are the key properties of N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine?
N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine has a molecular weight of 400.93 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 141294368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).