3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

C22H24FN5O4S2 — CID 177370836

IUPAC3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(N)=O)c(F)c2C(CC)c2csc(NS(=O)(=O)C3CC3)n2)n1
InChIInChI=1S/C22H24FN5O4S2/c1-3-13(17-11-33-22(27-17)28-34(30,31)12-5-6-12)19-14(7-8-15(20(19)23)21(24)29)16-9-25-10-18(26-16)32-4-2/h7-13H,3-6H2,1-2H3,(H2,24,29)(H,27,28)
InChIKeyHTLXMNBWEKVVDA-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.68
Rot. Bonds10

About 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide

3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (PubChem CID 177370836) has the molecular formula C22H24FN5O4S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
PubChem CID177370836
Molecular FormulaC22H24FN5O4S2
Molecular Weight505.60 g/mol
Exact Mass505.13
IUPAC Name3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide
SMILESCCOc1cncc(-c2ccc(C(N)=O)c(F)c2C(CC)c2csc(NS(=O)(=O)C3CC3)n2)n1
InChIInChI=1S/C22H24FN5O4S2/c1-3-13(17-11-33-22(27-17)28-34(30,31)12-5-6-12)19-14(7-8-15(20(19)23)21(24)29)16-9-25-10-18(26-16)32-4-2/h7-13H,3-6H2,1-2H3,(H2,24,29)(H,27,28)
InChIKeyHTLXMNBWEKVVDA-UHFFFAOYSA-N
XLogP3.68
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The IUPAC name of 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide (CID 177370836) is 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide.
What is the SMILES notation for 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The canonical SMILES for 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is CCOc1cncc(-c2ccc(C(N)=O)c(F)c2C(CC)c2csc(NS(=O)(=O)C3CC3)n2)n1.
What is the InChIKey of 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
The InChIKey is HTLXMNBWEKVVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S2/c1-3-13(17-11-33-22(27-17)28-34(30,31)12-5-6-12)19-14(7-8-15(20(19)23)21(24)29)16-9-25-10-18(26-16)32-4-2/h7-13H,3-6H2,1-2H3,(H2,24,29)(H,27,28).
What are the key properties of 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide?
3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide has a molecular weight of 505.60 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 177370836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).