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

C20H21F3N6O6S2 — CID 156744680

IUPAC2-[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
SMILESCOc1nc([C@H](C)NC(=O)c2cc(OC(F)(F)F)cc(S(C)(=O)=O)c2)n(-c2ncc(C(=O)N(C)C)s2)n1
InChIInChI=1S/C20H21F3N6O6S2/c1-10(15-26-18(34-4)27-29(15)19-24-9-14(36-19)17(31)28(2)3)25-16(30)11-6-12(35-20(21,22)23)8-13(7-11)37(5,32)33/h6-10H,1-5H3,(H,25,30)/t10-/m0/s1
InChIKeyNRMYUHGTRNPQQW-JTQLQIEISA-N
MW562.55 g/mol
LogP2.23
Rot. Bonds8

About 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

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 (PubChem CID 156744680) has the molecular formula C20H21F3N6O6S2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID156744680
Molecular FormulaC20H21F3N6O6S2
Molecular Weight562.55 g/mol
Exact Mass562.09
IUPAC Name2-[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
SMILESCOc1nc([C@H](C)NC(=O)c2cc(OC(F)(F)F)cc(S(C)(=O)=O)c2)n(-c2ncc(C(=O)N(C)C)s2)n1
InChIInChI=1S/C20H21F3N6O6S2/c1-10(15-26-18(34-4)27-29(15)19-24-9-14(36-19)17(31)28(2)3)25-16(30)11-6-12(35-20(21,22)23)8-13(7-11)37(5,32)33/h6-10H,1-5H3,(H,25,30)/t10-/m0/s1
InChIKeyNRMYUHGTRNPQQW-JTQLQIEISA-N
XLogP2.23
TPSA145.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide
CID 167323001
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167376966
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
2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 156744752
2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744776
N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide
CID 156744666
3-cyano-N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 156744685
methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
CID 171571978
N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide
CID 177314495
3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167507595
N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167362391
2-[5-[(1S)-1-[[3-chloro-5-(4-chlorophenyl)sulfonylbenzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methyl-1,3-thiazole-5-carboxamide
CID 156744747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc([C@H](C)NC(=O)c2cc(OC(F)(F)F)cc(S(C)(=O)=O)c2)n(-c2ncc(C(=O)N(C)C)s2)n1.
What is the InChIKey of 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?
The InChIKey is NRMYUHGTRNPQQW-JTQLQIEISA-N. The full InChI is InChI=1S/C20H21F3N6O6S2/c1-10(15-26-18(34-4)27-29(15)19-24-9-14(36-19)17(31)28(2)3)25-16(30)11-6-12(35-20(21,22)23)8-13(7-11)37(5,32)33/h6-10H,1-5H3,(H,25,30)/t10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.55 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156744680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).