2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

C22H23F2N3O3S — CID 42865957

IUPAC2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(-c2nc(C(=O)NCCN(C)C)cs2)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N3O3S/c1-27(2)9-8-25-21(28)18-13-31-22(26-18)15-5-7-19(20(11-15)29-3)30-12-14-4-6-16(23)17(24)10-14/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,28)
InChIKeyNBTCDMDXBRUAJK-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.97
Rot. Bonds9

About 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42865957) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID42865957
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(-c2nc(C(=O)NCCN(C)C)cs2)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N3O3S/c1-27(2)9-8-25-21(28)18-13-31-22(26-18)15-5-7-19(20(11-15)29-3)30-12-14-4-6-16(23)17(24)10-14/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,28)
InChIKeyNBTCDMDXBRUAJK-UHFFFAOYSA-N
XLogP3.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide
CID 46066284
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066268
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-methyl-N-phenyl-1,3-thiazole-4-carboxamide
CID 46067991
2-[4-[(3,4-difluorophenyl)methoxy]phenyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46065850
2-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 46066060
2-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42865953
N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 46164980
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 46066288
2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46165101
N-(2-fluorophenyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46165537
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 46066287
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 46066297

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 42865957) is 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is COc1cc(-c2nc(C(=O)NCCN(C)C)cs2)ccc1OCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NBTCDMDXBRUAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-27(2)9-8-25-21(28)18-13-31-22(26-18)15-5-7-19(20(11-15)29-3)30-12-14-4-6-16(23)17(24)10-14/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,28).
What are the key properties of 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42865957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).