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

C22H24FN5O4S2 — CID 138673666

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C22H24FN5O4S2/c1-3-15(19-12-33-22(27-19)28-34(30,31)14-6-7-14)21(29)26-17-8-5-13(9-16(17)23)18-10-24-11-20(25-18)32-4-2/h5,8-12,14-15H,3-4,6-7H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyQNLSLJZMXHZEPR-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.17
Rot. Bonds10

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

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide (PubChem CID 138673666) has the molecular formula C22H24FN5O4S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
PubChem CID138673666
Molecular FormulaC22H24FN5O4S2
Molecular Weight505.60 g/mol
Exact Mass505.13
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C22H24FN5O4S2/c1-3-15(19-12-33-22(27-19)28-34(30,31)14-6-7-14)21(29)26-17-8-5-13(9-16(17)23)18-10-24-11-20(25-18)32-4-2/h5,8-12,14-15H,3-4,6-7H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyQNLSLJZMXHZEPR-UHFFFAOYSA-N
XLogP4.17
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.17
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]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide (CID 138673666) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide is CCOc1cncc(-c2ccc(NC(=O)C(CC)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
The InChIKey is QNLSLJZMXHZEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S2/c1-3-15(19-12-33-22(27-19)28-34(30,31)14-6-7-14)21(29)26-17-8-5-13(9-16(17)23)18-10-24-11-20(25-18)32-4-2/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-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide has a molecular weight of 505.60 g/mol, XLogP of 4.17, 10 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]-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]butanamide is sourced from PubChem (CID 138673666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).