N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine

C25H33N7O4S2 — CID 169251680

About N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine

N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine (PubChem CID 169251680) has the molecular formula C25H33N7O4S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine.

Molecular Properties

• Compound Name: N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine
• PubChem CID: 169251680
• Molecular Formula: C25H33N7O4S2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine
• SMILES: CC1COCCN1C.CCOc1cncc(-c2cnc(C(=O)NCc3cc(NS(=O)C4CC4)ccn3)s2)n1
• InChI: InChI=1S/C19H20N6O3S2.C6H13NO/c1-2-28-17-11-20-9-15(24-17)16-10-23-19(29-16)18(26)22-8-13-7-12(5-6-21-13)25-30(27)14-3-4-14;1-6-5-8-4-3-7(6)2/h5-7,9-11,14H,2-4,8H2,1H3,(H,21,25)(H,22,26);6H,3-5H2,1-2H3
• InChIKey: BWBXZHHFLJNEQF-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine?

The IUPAC name of N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine (CID 169251680) is N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine.

What is the SMILES notation for N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine?

The canonical SMILES for N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine is CC1COCCN1C.CCOc1cncc(-c2cnc(C(=O)NCc3cc(NS(=O)C4CC4)ccn3)s2)n1.

What is the InChIKey of N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine?

The InChIKey is BWBXZHHFLJNEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2.C6H13NO/c1-2-28-17-11-20-9-15(24-17)16-10-23-19(29-16)18(26)22-8-13-7-12(5-6-21-13)25-30(27)14-3-4-14;1-6-5-8-4-3-7(6)2/h5-7,9-11,14H,2-4,8H2,1H3,(H,21,25)(H,22,26);6H,3-5H2,1-2H3.

What are the key properties of N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine?

N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine has a molecular weight of 559.72 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(cyclopropylsulfinylamino)-2-pyridinyl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide;3,4-dimethylmorpholine is sourced from PubChem (CID 169251680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).