N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide

C22H23F2N3O3S2 — CID 44603188

IUPACN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)c1cccc(-c2nc(C(=O)NC(C)c3cc(F)c(NS(C)(=O)=O)c(F)c3)cs2)c1
InChIInChI=1S/C22H23F2N3O3S2/c1-12(2)14-6-5-7-15(8-14)22-26-19(11-31-22)21(28)25-13(3)16-9-17(23)20(18(24)10-16)27-32(4,29)30/h5-13,27H,1-4H3,(H,25,28)
InChIKeyPCULXRGTXBQRDF-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.07
Rot. Bonds7

About N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide

N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 44603188) has the molecular formula C22H23F2N3O3S2 and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID44603188
Molecular FormulaC22H23F2N3O3S2
Molecular Weight479.57 g/mol
Exact Mass479.11
IUPAC NameN-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)c1cccc(-c2nc(C(=O)NC(C)c3cc(F)c(NS(C)(=O)=O)c(F)c3)cs2)c1
InChIInChI=1S/C22H23F2N3O3S2/c1-12(2)14-6-5-7-15(8-14)22-26-19(11-31-22)21(28)25-13(3)16-9-17(23)20(18(24)10-16)27-32(4,29)30/h5-13,27H,1-4H3,(H,25,28)
InChIKeyPCULXRGTXBQRDF-UHFFFAOYSA-N
XLogP5.07
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857291
N-(2,4-difluorophenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 1486906
4-(4-methyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]benzamide
CID 44446265
N-[phenyl-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 46943151
4-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazole-2-carboxamide
CID 145966135
2-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 145976855
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24816136
[4-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropanoylamino)ethyl]phenyl]sulfamic acid
CID 24816140
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24816218
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857290
[4-[(2S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857380
[4-[(2S)-2-[[2-(3,4-difluorophenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857381

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide (CID 44603188) is N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide is CC(C)c1cccc(-c2nc(C(=O)NC(C)c3cc(F)c(NS(C)(=O)=O)c(F)c3)cs2)c1.
What is the InChIKey of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PCULXRGTXBQRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S2/c1-12(2)14-6-5-7-15(8-14)22-26-19(11-31-22)21(28)25-13(3)16-9-17(23)20(18(24)10-16)27-32(4,29)30/h5-13,27H,1-4H3,(H,25,28).
What are the key properties of N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide?
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(3-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 44603188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).