2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide

C22H24FN5O3S2 — CID 138701185

IUPAC2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C22H24FN5O3S2/c1-3-15(19-12-32-22(27-19)28-33(30)14-6-7-14)21(29)26-17-8-5-13(9-16(17)23)18-10-24-11-20(25-18)31-4-2/h5,8-12,14-15H,3-4,6-7H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyPTJFNKHGYSJFKG-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.51
Rot. Bonds10

About 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide (PubChem CID 138701185) has the molecular formula C22H24FN5O3S2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
PubChem CID138701185
Molecular FormulaC22H24FN5O3S2
Molecular Weight489.60 g/mol
Exact Mass489.13
IUPAC Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C22H24FN5O3S2/c1-3-15(19-12-32-22(27-19)28-33(30)14-6-7-14)21(29)26-17-8-5-13(9-16(17)23)18-10-24-11-20(25-18)31-4-2/h5,8-12,14-15H,3-4,6-7H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyPTJFNKHGYSJFKG-UHFFFAOYSA-N
XLogP4.51
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-(2-fluoro-4-pyridin-3-ylphenyl)-2-methylpropanamide
CID 138673630
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-(4-pyridin-3-ylphenyl)acetamide
CID 138673842
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide
CID 138673996
N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide
CID 152139448
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-(4-pyridin-2-ylphenyl)acetamide
CID 171358520
2-[6-(cyclopropylsulfonylamino)pyrazin-2-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]butanamide
CID 139509968
2-[6-(cyclopropylsulfonylamino)-2-pyridinyl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
CID 139510010
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]propanamide
CID 138673484
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]pyridin-2-yl]propanamide
CID 138673489
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)pyridin-3-yl]phenyl]butanamide
CID 138673525
2-methyl-2-[2-[(1-methylcyclopropyl)sulfonylamino]-1,3-thiazol-4-yl]-N-[4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]propanamide
CID 138673542
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(5-ethoxy-3-pyridinyl)-2-fluorophenyl]butanamide
CID 138673547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide (CID 138701185) is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide is CCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)C4CC4)n3)c(F)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
The InChIKey is PTJFNKHGYSJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S2/c1-3-15(19-12-32-22(27-19)28-33(30)14-6-7-14)21(29)26-17-8-5-13(9-16(17)23)18-10-24-11-20(25-18)31-4-2/h5,8-12,14-15H,3-4,6-7H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide has a molecular weight of 489.60 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluorophenyl]butanamide is sourced from PubChem (CID 138701185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).