2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide

C22H25FN6O2S2 — CID 155378839

IUPAC2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(c3csc(NSC4CC4)n3)N(C)C)c(F)c2)n1
InChIInChI=1S/C22H25FN6O2S2/c1-4-31-19-11-24-10-17(25-19)13-5-8-16(15(23)9-13)26-21(30)20(29(2)3)18-12-32-22(27-18)28-33-14-6-7-14/h5,8-12,14,20H,4,6-7H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyWJEBIWPOEQDPQH-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.60
Rot. Bonds10

About 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide

2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide (PubChem CID 155378839) has the molecular formula C22H25FN6O2S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide
PubChem CID155378839
Molecular FormulaC22H25FN6O2S2
Molecular Weight488.61 g/mol
Exact Mass488.15
IUPAC Name2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C(c3csc(NSC4CC4)n3)N(C)C)c(F)c2)n1
InChIInChI=1S/C22H25FN6O2S2/c1-4-31-19-11-24-10-17(25-19)13-5-8-16(15(23)9-13)26-21(30)20(29(2)3)18-12-32-22(27-18)28-33-14-6-7-14/h5,8-12,14,20H,4,6-7H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyWJEBIWPOEQDPQH-UHFFFAOYSA-N
XLogP4.60
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide?
The IUPAC name of 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide (CID 155378839) is 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide is CCOc1cncc(-c2ccc(NC(=O)C(c3csc(NSC4CC4)n3)N(C)C)c(F)c2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide?
The InChIKey is WJEBIWPOEQDPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2S2/c1-4-31-19-11-24-10-17(25-19)13-5-8-16(15(23)9-13)26-21(30)20(29(2)3)18-12-32-22(27-18)28-33-14-6-7-14/h5,8-12,14,20H,4,6-7H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide?
2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide has a molecular weight of 488.61 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]-2-(dimethylamino)-N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 155378839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).