N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide

C21H20F3N5O5S2 — CID 167323001

IUPACN,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(OC(F)(F)F)cc(S(C)(=O)=O)c1)c1nccnc1-c1ncc(C(=O)N(C)C)s1
InChIInChI=1S/C21H20F3N5O5S2/c1-11(16-17(26-6-5-25-16)19-27-10-15(35-19)20(31)29(2)3)28-18(30)12-7-13(34-21(22,23)24)9-14(8-12)36(4,32)33/h5-11H,1-4H3,(H,28,30)/t11-/m0/s1
InChIKeyDZOCLZWYUZCGSU-NSHDSACASA-N
MW543.55 g/mol
LogP3.10
Rot. Bonds7

About N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide

N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 167323001) has the molecular formula C21H20F3N5O5S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID167323001
Molecular FormulaC21H20F3N5O5S2
Molecular Weight543.55 g/mol
Exact Mass543.09
IUPAC NameN,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(OC(F)(F)F)cc(S(C)(=O)=O)c1)c1nccnc1-c1ncc(C(=O)N(C)C)s1
InChIInChI=1S/C21H20F3N5O5S2/c1-11(16-17(26-6-5-25-16)19-27-10-15(35-19)20(31)29(2)3)28-18(30)12-7-13(34-21(22,23)24)9-14(8-12)36(4,32)33/h5-11H,1-4H3,(H,28,30)/t11-/m0/s1
InChIKeyDZOCLZWYUZCGSU-NSHDSACASA-N
XLogP3.10
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-methoxy-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744680
2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 167323015
N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide
CID 177314495
N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 166162276
3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 178047190
3-cyclopropylsulfonyl-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 164779185
N-[1-[3-(4-methylsulfonylpyrazol-1-yl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 171812390
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
3-chloro-N-[1-[3-(6-methoxypyridazin-3-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 171813894
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 156744692
N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
CID 164779152
3-chloro-N-[(1R)-1-(3-pyridin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 175763170

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide (CID 167323001) is N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1cc(OC(F)(F)F)cc(S(C)(=O)=O)c1)c1nccnc1-c1ncc(C(=O)N(C)C)s1.
What is the InChIKey of N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is DZOCLZWYUZCGSU-NSHDSACASA-N. The full InChI is InChI=1S/C21H20F3N5O5S2/c1-11(16-17(26-6-5-25-16)19-27-10-15(35-19)20(31)29(2)3)28-18(30)12-7-13(34-21(22,23)24)9-14(8-12)36(4,32)33/h5-11H,1-4H3,(H,28,30)/t11-/m0/s1.
What are the key properties of N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide?
N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167323001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).