2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide

C22H22F3N5O5S2 — CID 155733998

IUPAC2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(OC)c3csc(NS(=O)C4CC4)n3)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C22H22F3N5O5S2/c1-3-34-18-10-26-9-15(27-18)12-4-7-14(17(8-12)35-22(23,24)25)28-20(31)19(33-2)16-11-36-21(29-16)30-37(32)13-5-6-13/h4,7-11,13,19H,3,5-6H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyZBJHUSSFINVIOB-UHFFFAOYSA-N
MW557.58 g/mol
LogP4.46
Rot. Bonds11

About 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide (PubChem CID 155733998) has the molecular formula C22H22F3N5O5S2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide
PubChem CID155733998
Molecular FormulaC22H22F3N5O5S2
Molecular Weight557.58 g/mol
Exact Mass557.10
IUPAC Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(OC)c3csc(NS(=O)C4CC4)n3)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C22H22F3N5O5S2/c1-3-34-18-10-26-9-15(27-18)12-4-7-14(17(8-12)35-22(23,24)25)28-20(31)19(33-2)16-11-36-21(29-16)30-37(32)13-5-6-13/h4,7-11,13,19H,3,5-6H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyZBJHUSSFINVIOB-UHFFFAOYSA-N
XLogP4.46
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide?
The IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide (CID 155733998) is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide?
The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide is CCOc1cncc(-c2ccc(NC(=O)C(OC)c3csc(NS(=O)C4CC4)n3)c(OC(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide?
The InChIKey is ZBJHUSSFINVIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5S2/c1-3-34-18-10-26-9-15(27-18)12-4-7-14(17(8-12)35-22(23,24)25)28-20(31)19(33-2)16-11-36-21(29-16)30-37(32)13-5-6-13/h4,7-11,13,19H,3,5-6H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide?
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide has a molecular weight of 557.58 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethoxy)phenyl]-2-methoxyacetamide is sourced from PubChem (CID 155733998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).