2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide

C22H22F3N5O4S2 — CID 138673484

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H22F3N5O4S2/c1-21(2,17-11-35-20(29-17)30-36(32,33)15-7-8-15)19(31)27-14-5-3-13(4-6-14)16-9-26-10-18(28-16)34-12-22(23,24)25/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyMAPUNTOGCJEKLG-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.36
Rot. Bonds9

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide (PubChem CID 138673484) has the molecular formula C22H22F3N5O4S2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide
PubChem CID138673484
Molecular FormulaC22H22F3N5O4S2
Molecular Weight541.58 g/mol
Exact Mass541.11
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H22F3N5O4S2/c1-21(2,17-11-35-20(29-17)30-36(32,33)15-7-8-15)19(31)27-14-5-3-13(4-6-14)16-9-26-10-18(28-16)34-12-22(23,24)25/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyMAPUNTOGCJEKLG-UHFFFAOYSA-N
XLogP4.36
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide (CID 138673484) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide?
The InChIKey is MAPUNTOGCJEKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S2/c1-21(2,17-11-35-20(29-17)30-36(32,33)15-7-8-15)19(31)27-14-5-3-13(4-6-14)16-9-26-10-18(28-16)34-12-22(23,24)25/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide has a molecular weight of 541.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide is sourced from PubChem (CID 138673484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).