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6YI

C24H26N4O5S — CID 163196908

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4S)-N-(1H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIInChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1
InChIKeyVWZAAFMUYDNGED-OAQYLSRUSA-N
MW482.56 g/mol
LogP2.61
Rot. Bonds5

About 6YI

6YI (PubChem CID 163196908) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is (4S)-N-(1H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name6YI
PubChem CID163196908
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name(4S)-N-(1H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIInChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1
InChIKeyVWZAAFMUYDNGED-OAQYLSRUSA-N
XLogP2.61
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6YI?
The IUPAC name of 6YI (CID 163196908) is (4S)-N-(1H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 6YI?
The canonical SMILES for 6YI is COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1.
What is the InChIKey of 6YI?
The InChIKey is VWZAAFMUYDNGED-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1.
What are the key properties of 6YI?
6YI has a molecular weight of 482.56 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6YI is sourced from PubChem (CID 163196908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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