N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide

C21H22N2O3S2 — CID 16850201

IUPACN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCOc1cc(CSCc2csc(NC(=O)c3ccc(C)cc3)n2)cc(OC)c1
InChIInChI=1S/C21H22N2O3S2/c1-14-4-6-16(7-5-14)20(24)23-21-22-17(13-28-21)12-27-11-15-8-18(25-2)10-19(9-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyBJNXGXIPXTZNMR-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.15
Rot. Bonds8

About N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide

N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide (PubChem CID 16850201) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
PubChem CID16850201
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCOc1cc(CSCc2csc(NC(=O)c3ccc(C)cc3)n2)cc(OC)c1
InChIInChI=1S/C21H22N2O3S2/c1-14-4-6-16(7-5-14)20(24)23-21-22-17(13-28-21)12-27-11-15-8-18(25-2)10-19(9-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyBJNXGXIPXTZNMR-UHFFFAOYSA-N
XLogP5.15
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 16850206
N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 16850087
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-2-iodobenzamide
CID 16850229
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 16850297
4-ethoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850089
4-butoxy-N-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 16850091
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 18139552
4-methoxy-N-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 27463148
3,5-dimethoxy-N-[4-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18568093
2-[(4-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 84555698
3,4-dimethoxy-N-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18567997
4-methoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30182781

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide (CID 16850201) is N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide is COc1cc(CSCc2csc(NC(=O)c3ccc(C)cc3)n2)cc(OC)c1.
What is the InChIKey of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The InChIKey is BJNXGXIPXTZNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-14-4-6-16(7-5-14)20(24)23-21-22-17(13-28-21)12-27-11-15-8-18(25-2)10-19(9-15)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,23,24).
What are the key properties of N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide has a molecular weight of 414.55 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethoxyphenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 16850201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).