N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C37H37N11O6S3 — CID 90000783

About N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90000783) has the molecular formula C37H37N11O6S3 and a molecular weight of 827.97 g/mol. Its IUPAC name is N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 90000783
• Molecular Formula: C37H37N11O6S3
• Molecular Weight: 827.97 g/mol
• Exact Mass: 827.21
• IUPAC Name: N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cn6ncccc6n5)c4C3)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C37H37N11O6S3/c1-45(2)16-14-25(22-55-26-9-4-3-5-10-26)40-34-31(48(51)52)18-27(19-38-34)57(53,54)44-36(50)30-23-56-37(41-30)46-17-13-24-8-6-11-28(29(24)20-46)35(49)43-32-21-47-33(42-32)12-7-15-39-47/h3-12,15,18-19,21,23,25H,13-14,16-17,20,22H2,1-2H3,(H,38,40)(H,43,49)(H,44,50)/t25-/m1/s1
• InChIKey: JCIYXSNZAJJYQI-RUZDIDTESA-N
• XLogP: 4.95
• TPSA: 209.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.97
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 90000783) is N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cn6ncccc6n5)c4C3)n2)cc1[N+](=O)[O-].

What is the InChIKey of N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is JCIYXSNZAJJYQI-RUZDIDTESA-N. The full InChI is InChI=1S/C37H37N11O6S3/c1-45(2)16-14-25(22-55-26-9-4-3-5-10-26)40-34-31(48(51)52)18-27(19-38-34)57(53,54)44-36(50)30-23-56-37(41-30)46-17-13-24-8-6-11-28(29(24)20-46)35(49)43-32-21-47-33(42-32)12-7-15-39-47/h3-12,15,18-19,21,23,25H,13-14,16-17,20,22H2,1-2H3,(H,38,40)(H,43,49)(H,44,50)/t25-/m1/s1.

What are the key properties of N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?

N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 827.97 g/mol, XLogP of 4.95, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90000783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).