3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide

C41H37FN8O2S4 — CID 126626229

IUPAC3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
SMILESCCn1c(SC2(C(=O)Nc3ccccc3)CCC(c3cc(Cn4c(SCC(=O)Nc5ccccc5)nnc4-c4ccsc4)ccc3F)C2)nnc1-c1ccsc1
InChIInChI=1S/C41H37FN8O2S4/c1-2-49-36(29-16-19-53-24-29)45-48-40(49)56-41(38(52)44-32-11-7-4-8-12-32)18-15-28(22-41)33-21-27(13-14-34(33)42)23-50-37(30-17-20-54-25-30)46-47-39(50)55-26-35(51)43-31-9-5-3-6-10-31/h3-14,16-17,19-21,24-25,28H,2,15,18,22-23,26H2,1H3,(H,43,51)(H,44,52)
InChIKeySIYAIPFVUFYWPC-UHFFFAOYSA-N
MW821.07 g/mol
LogP9.70
Rot. Bonds14

About 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide

3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide (PubChem CID 126626229) has the molecular formula C41H37FN8O2S4 and a molecular weight of 821.07 g/mol. Its IUPAC name is 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
PubChem CID126626229
Molecular FormulaC41H37FN8O2S4
Molecular Weight821.07 g/mol
Exact Mass820.19
IUPAC Name3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
SMILESCCn1c(SC2(C(=O)Nc3ccccc3)CCC(c3cc(Cn4c(SCC(=O)Nc5ccccc5)nnc4-c4ccsc4)ccc3F)C2)nnc1-c1ccsc1
InChIInChI=1S/C41H37FN8O2S4/c1-2-49-36(29-16-19-53-24-29)45-48-40(49)56-41(38(52)44-32-11-7-4-8-12-32)18-15-28(22-41)33-21-27(13-14-34(33)42)23-50-37(30-17-20-54-25-30)46-47-39(50)55-26-35(51)43-31-9-5-3-6-10-31/h3-14,16-17,19-21,24-25,28H,2,15,18,22-23,26H2,1H3,(H,43,51)(H,44,52)
InChIKeySIYAIPFVUFYWPC-UHFFFAOYSA-N
XLogP9.70
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.07
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide?
The IUPAC name of 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide (CID 126626229) is 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide?
The canonical SMILES for 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide is CCn1c(SC2(C(=O)Nc3ccccc3)CCC(c3cc(Cn4c(SCC(=O)Nc5ccccc5)nnc4-c4ccsc4)ccc3F)C2)nnc1-c1ccsc1.
What is the InChIKey of 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide?
The InChIKey is SIYAIPFVUFYWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37FN8O2S4/c1-2-49-36(29-16-19-53-24-29)45-48-40(49)56-41(38(52)44-32-11-7-4-8-12-32)18-15-28(22-41)33-21-27(13-14-34(33)42)23-50-37(30-17-20-54-25-30)46-47-39(50)55-26-35(51)43-31-9-5-3-6-10-31/h3-14,16-17,19-21,24-25,28H,2,15,18,22-23,26H2,1H3,(H,43,51)(H,44,52).
What are the key properties of 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide?
3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide has a molecular weight of 821.07 g/mol, XLogP of 9.70, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-thiophen-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-1-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 126626229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).