4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide

C26H35N5O4S — CID 69358978

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide (PubChem CID 69358978) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide.

Molecular Properties

• Compound Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide
• PubChem CID: 69358978
• Molecular Formula: C26H35N5O4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide
• SMILES: CCn1ncc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)C)cc21
• InChI: InChI=1S/C26H35N5O4S/c1-4-30-23-14-20(15-24(21(23)16-28-30)31-11-8-12-36(31,34)35)26(33)29-22(25(32)17-27-18(2)3)13-19-9-6-5-7-10-19/h5-7,9-10,14-16,18,22,25,27,32H,4,8,11-13,17H2,1-3H3,(H,29,33)/t22-,25+/m0/s1
• InChIKey: ZQQDUXYLRBDBEM-WIOPSUGQSA-N
• XLogP: 2.30
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide?

The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide (CID 69358978) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide.

What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide?

The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide is CCn1ncc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)C)cc21.

What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide?

The InChIKey is ZQQDUXYLRBDBEM-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-4-30-23-14-20(15-24(21(23)16-28-30)31-11-8-12-36(31,34)35)26(33)29-22(25(32)17-27-18(2)3)13-19-9-6-5-7-10-19/h5-7,9-10,14-16,18,22,25,27,32H,4,8,11-13,17H2,1-3H3,(H,29,33)/t22-,25+/m0/s1.

What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide?

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]indazole-6-carboxamide is sourced from PubChem (CID 69358978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).