2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide

C22H22F3N5O3S2 — CID 138673542

IUPAC2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1csc(NS(=O)(=O)C2(C)CC2)n1
InChIInChI=1S/C22H22F3N5O3S2/c1-20(2,17-12-34-19(29-17)30-35(32,33)21(3)8-9-21)18(31)27-14-6-4-13(5-7-14)15-10-26-11-16(28-15)22(23,24)25/h4-7,10-12H,8-9H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyKQWHBFONOJHAPT-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.83
Rot. Bonds7

About 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide

2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide (PubChem CID 138673542) has the molecular formula C22H22F3N5O3S2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide
PubChem CID138673542
Molecular FormulaC22H22F3N5O3S2
Molecular Weight525.58 g/mol
Exact Mass525.11
IUPAC Name2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1csc(NS(=O)(=O)C2(C)CC2)n1
InChIInChI=1S/C22H22F3N5O3S2/c1-20(2,17-12-34-19(29-17)30-35(32,33)21(3)8-9-21)18(31)27-14-6-4-13(5-7-14)15-10-26-11-16(28-15)22(23,24)25/h4-7,10-12H,8-9H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyKQWHBFONOJHAPT-UHFFFAOYSA-N
XLogP4.83
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide (CID 138673542) is 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1csc(NS(=O)(=O)C2(C)CC2)n1.
What is the InChIKey of 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide?
The InChIKey is KQWHBFONOJHAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S2/c1-20(2,17-12-34-19(29-17)30-35(32,33)21(3)8-9-21)18(31)27-14-6-4-13(5-7-14)15-10-26-11-16(28-15)22(23,24)25/h4-7,10-12H,8-9H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide?
2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide has a molecular weight of 525.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide is sourced from PubChem (CID 138673542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).