N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C49H53ClN14O8S4 — CID 169250960

About N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169250960) has the molecular formula C49H53ClN14O8S4 and a molecular weight of 1129.77 g/mol. Its IUPAC name is N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 169250960
• Molecular Formula: C49H53ClN14O8S4
• Molecular Weight: 1129.77 g/mol
• Exact Mass: 1128.27
• IUPAC Name: N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@H](c3cc(NS(=O)(=O)C4CC4C4CC4S(=O)(=O)Nc4ccnc([C@@H](CN(C)C)NC(=O)c5ncc(-c6cnn7ccc(Cl)cc67)s5)c4)ccn3)[C@H](C)N3C[C@H]4C[C@@H]3CO4)s2)n1
• InChI: InChI=1S/C49H53ClN14O8S4/c1-5-71-44-22-51-19-37(57-44)41-21-55-49(74-41)47(66)59-45(26(2)63-23-31-15-30(63)25-72-31)36-14-29(7-10-53-36)61-76(69,70)43-17-33(43)32-16-42(32)75(67,68)60-28-6-9-52-35(13-28)38(24-62(3)4)58-46(65)48-54-20-40(73-48)34-18-56-64-11-8-27(50)12-39(34)64/h6-14,18-22,26,30-33,38,42-43,45H,5,15-17,23-25H2,1-4H3,(H,52,60)(H,53,61)(H,58,65)(H,59,66)/t26-,30+,31+,32?,33?,38+,42?,43?,45-/m0/s1
• InChIKey: OQWFYYYQYUAZPD-KAUKVNEASA-N
• XLogP: 5.54
• TPSA: 270.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.77
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169250960) is N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@H](c3cc(NS(=O)(=O)C4CC4C4CC4S(=O)(=O)Nc4ccnc([C@@H](CN(C)C)NC(=O)c5ncc(-c6cnn7ccc(Cl)cc67)s5)c4)ccn3)[C@H](C)N3C[C@H]4C[C@@H]3CO4)s2)n1.

What is the InChIKey of N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is OQWFYYYQYUAZPD-KAUKVNEASA-N. The full InChI is InChI=1S/C49H53ClN14O8S4/c1-5-71-44-22-51-19-37(57-44)41-21-55-49(74-41)47(66)59-45(26(2)63-23-31-15-30(63)25-72-31)36-14-29(7-10-53-36)61-76(69,70)43-17-33(43)32-16-42(32)75(67,68)60-28-6-9-52-35(13-28)38(24-62(3)4)58-46(65)48-54-20-40(73-48)34-18-56-64-11-8-27(50)12-39(34)64/h6-14,18-22,26,30-33,38,42-43,45H,5,15-17,23-25H2,1-4H3,(H,52,60)(H,53,61)(H,58,65)(H,59,66)/t26-,30+,31+,32?,33?,38+,42?,43?,45-/m0/s1.

What are the key properties of N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 1129.77 g/mol, XLogP of 5.54, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-[4-[[2-[2-[[2-[(1R)-1-[[5-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-2-carbonyl]amino]-2-(dimethylamino)ethyl]-4-pyridinyl]sulfamoyl]cyclopropyl]cyclopropyl]sulfonylamino]-2-pyridinyl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).