2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C22H22F3N3O4S2 — CID 129235880

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCc2ccc(OC(F)F)cc2)Cc2ccc(F)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C22H22F3N3O4S2/c1-14-19(20(29)27-34(2,30)31)26-22(33-14)28(13-16-3-7-17(23)8-4-16)12-11-15-5-9-18(10-6-15)32-21(24)25/h3-10,21H,11-13H2,1-2H3,(H,27,29)
InChIKeyXBDGAQSKMDBMJA-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.13
Rot. Bonds10

About 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235880) has the molecular formula C22H22F3N3O4S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129235880
Molecular FormulaC22H22F3N3O4S2
Molecular Weight513.56 g/mol
Exact Mass513.10
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCc2ccc(OC(F)F)cc2)Cc2ccc(F)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C22H22F3N3O4S2/c1-14-19(20(29)27-34(2,30)31)26-22(33-14)28(13-16-3-7-17(23)8-4-16)12-11-15-5-9-18(10-6-15)32-21(24)25/h3-10,21H,11-13H2,1-2H3,(H,27,29)
InChIKeyXBDGAQSKMDBMJA-UHFFFAOYSA-N
XLogP4.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236294
2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235523
2-[benzyl-[2-(3-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235846
3-[4-(difluoromethoxy)phenyl]-N-methylsulfonylpropanamide
CID 146154209
2-[N-benzyl-4-(difluoromethoxy)anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027694
2-[2-cyclohexylethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-ethylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 135354188
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 95507492
2-[2-(4-chlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 155027737
[[2-[4-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinic acid
CID 174914938
N-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465627
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-1-methylurea
CID 86916189
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235880) is 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(CCc2ccc(OC(F)F)cc2)Cc2ccc(F)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is XBDGAQSKMDBMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S2/c1-14-19(20(29)27-34(2,30)31)26-22(33-14)28(13-16-3-7-17(23)8-4-16)12-11-15-5-9-18(10-6-15)32-21(24)25/h3-10,21H,11-13H2,1-2H3,(H,27,29).
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).