N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C24H29N7O4S2 — CID 176871327

About N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 176871327) has the molecular formula C24H29N7O4S2 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 176871327
• Molecular Formula: C24H29N7O4S2
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@H](CCNC3CC3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
• InChI: InChI=1S/C24H29N7O4S2/c1-2-35-22-14-25-12-20(29-22)21-13-28-24(36-21)23(32)30-18(8-10-26-15-3-4-15)19-11-16(7-9-27-19)31-37(33,34)17-5-6-17/h7,9,11-15,17-18,26H,2-6,8,10H2,1H3,(H,27,31)(H,30,32)/t18-/m1/s1
• InChIKey: GGHSYCLRKRMSNM-GOSISDBHSA-N
• XLogP: 2.91
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 176871327) is N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@H](CCNC3CC3)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.

What is the InChIKey of N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is GGHSYCLRKRMSNM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29N7O4S2/c1-2-35-22-14-25-12-20(29-22)21-13-28-24(36-21)23(32)30-18(8-10-26-15-3-4-15)19-11-16(7-9-27-19)31-37(33,34)17-5-6-17/h7,9,11-15,17-18,26H,2-6,8,10H2,1H3,(H,27,31)(H,30,32)/t18-/m1/s1.

What are the key properties of N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 2.91, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-(cyclopropylamino)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 176871327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).