2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide

C21H23FN6O4S2 — CID 138673555

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide
SMILESCCOc1cncc(-c2cnc(NC(=O)C(CC)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C21H23FN6O4S2/c1-3-14(17-11-33-21(26-17)28-34(30,31)13-5-6-13)20(29)27-19-15(22)7-12(8-24-19)16-9-23-10-18(25-16)32-4-2/h7-11,13-14H,3-6H2,1-2H3,(H,26,28)(H,24,27,29)
InChIKeyOCFLHBMADBMXHE-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.57
Rot. Bonds10

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide (PubChem CID 138673555) has the molecular formula C21H23FN6O4S2 and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide
PubChem CID138673555
Molecular FormulaC21H23FN6O4S2
Molecular Weight506.59 g/mol
Exact Mass506.12
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide
SMILESCCOc1cncc(-c2cnc(NC(=O)C(CC)c3csc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C21H23FN6O4S2/c1-3-14(17-11-33-21(26-17)28-34(30,31)13-5-6-13)20(29)27-19-15(22)7-12(8-24-19)16-9-23-10-18(25-16)32-4-2/h7-11,13-14H,3-6H2,1-2H3,(H,26,28)(H,24,27,29)
InChIKeyOCFLHBMADBMXHE-UHFFFAOYSA-N
XLogP3.57
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide (CID 138673555) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide is CCOc1cncc(-c2cnc(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-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide?
The InChIKey is OCFLHBMADBMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4S2/c1-3-14(17-11-33-21(26-17)28-34(30,31)13-5-6-13)20(29)27-19-15(22)7-12(8-24-19)16-9-23-10-18(25-16)32-4-2/h7-11,13-14H,3-6H2,1-2H3,(H,26,28)(H,24,27,29).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide has a molecular weight of 506.59 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]butanamide is sourced from PubChem (CID 138673555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).