N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide

C21H20F3N3O3S — CID 37084492

IUPACN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)ccc1OCc1cscn1
InChIInChI=1S/C21H20F3N3O3S/c1-27(2)17-6-5-14(21(22,23)24)9-16(17)26-20(28)13-4-7-18(19(8-13)29-3)30-10-15-11-31-12-25-15/h4-9,11-12H,10H2,1-3H3,(H,26,28)
InChIKeyDXMSPHDSERCBPP-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.07
Rot. Bonds7

About N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide (PubChem CID 37084492) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
PubChem CID37084492
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)ccc1OCc1cscn1
InChIInChI=1S/C21H20F3N3O3S/c1-27(2)17-6-5-14(21(22,23)24)9-16(17)26-20(28)13-4-7-18(19(8-13)29-3)30-10-15-11-31-12-25-15/h4-9,11-12H,10H2,1-3H3,(H,26,28)
InChIKeyDXMSPHDSERCBPP-UHFFFAOYSA-N
XLogP5.07
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46577798
N-(4-iodophenyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55577321
N-(3-iodophenyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55585441
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55583240
N-[3-[(dimethylamino)methyl]phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 86932113
3-methoxy-N-[4-[(2-methoxyacetyl)amino]phenyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 37436089
3-methoxy-N-[3-(2-methoxyethoxy)phenyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55878725
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 1251443
3-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55577038
N-[6-(diethylamino)-3-pyridinyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55784199
N-(1-tert-butylpyrazol-4-yl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 86860467
N-(2-hydroxypropyl)-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 78855067

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide (CID 37084492) is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)ccc1OCc1cscn1.
What is the InChIKey of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The InChIKey is DXMSPHDSERCBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-27(2)17-6-5-14(21(22,23)24)9-16(17)26-20(28)13-4-7-18(19(8-13)29-3)30-10-15-11-31-12-25-15/h4-9,11-12H,10H2,1-3H3,(H,26,28).
What are the key properties of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide?
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide has a molecular weight of 451.47 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide is sourced from PubChem (CID 37084492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).