2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C21H21F2N3O3S2 — CID 129236294

IUPAC2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCc2ccc(F)c(F)c2)Cc2ccccc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C21H21F2N3O3S2/c1-14-19(20(27)25-31(2,28)29)24-21(30-14)26(13-16-6-4-3-5-7-16)11-10-15-8-9-17(22)18(23)12-15/h3-9,12H,10-11,13H2,1-2H3,(H,25,27)
InChIKeyHVKFLIRCABNVFZ-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.67
Rot. Bonds8

About 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129236294) has the molecular formula C21H21F2N3O3S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129236294
Molecular FormulaC21H21F2N3O3S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCc2ccc(F)c(F)c2)Cc2ccccc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C21H21F2N3O3S2/c1-14-19(20(27)25-31(2,28)29)24-21(30-14)26(13-16-6-4-3-5-7-16)11-10-15-8-9-17(22)18(23)12-15/h3-9,12H,10-11,13H2,1-2H3,(H,25,27)
InChIKeyHVKFLIRCABNVFZ-UHFFFAOYSA-N
XLogP3.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-[2-(3-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235846
2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235493
2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235523
2-[2-[4-(difluoromethoxy)phenyl]ethyl-[(4-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235880
2-[2-(4-chlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 155027737
1-[2-[2-(4-chlorophenyl)ethyl-[(3-chlorophenyl)methyl]amino]-5-methyl-1,3-thiazol-4-yl]-2-methylsulfonylethanone
CID 159666023
2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235714
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 137442404
2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
CID 90843662
4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 138607148
2-[1,3-benzothiazol-6-ylmethyl-[2-(4-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235721

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129236294) is 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(CCc2ccc(F)c(F)c2)Cc2ccccc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is HVKFLIRCABNVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S2/c1-14-19(20(27)25-31(2,28)29)24-21(30-14)26(13-16-6-4-3-5-7-16)11-10-15-8-9-17(22)18(23)12-15/h3-9,12H,10-11,13H2,1-2H3,(H,25,27).
What are the key properties of 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129236294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).