tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C29H31N9O3S2 — CID 59332382

About tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59332382) has the molecular formula C29H31N9O3S2 and a molecular weight of 617.76 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 59332382
• Molecular Formula: C29H31N9O3S2
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.20
• IUPAC Name: tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2nn(-c3nc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)cs3)c3ccccc23)sn1
• InChI: InChI=1S/C29H31N9O3S2/c1-18-15-24(43-35-18)33-25-19-7-5-6-8-22(19)38(34-25)27-32-21(17-42-27)26(39)31-20-16-30-10-9-23(20)36-11-13-37(14-12-36)28(40)41-29(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H,31,39)(H,33,34)
• InChIKey: KKPHOGNHOQGMOT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59332382) is tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is Cc1cc(Nc2nn(-c3nc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)cs3)c3ccccc23)sn1.

What is the InChIKey of tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The InChIKey is KKPHOGNHOQGMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3S2/c1-18-15-24(43-35-18)33-25-19-7-5-6-8-22(19)38(34-25)27-32-21(17-42-27)26(39)31-20-16-30-10-9-23(20)36-11-13-37(14-12-36)28(40)41-29(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H,31,39)(H,33,34).

What are the key properties of tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 617.76 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-[3-[(3-methyl-1,2-thiazol-5-yl)amino]indazol-1-yl]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59332382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).