4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide

C27H30F3N5O3S2 — CID 130338555

About 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide

4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide (PubChem CID 130338555) has the molecular formula C27H30F3N5O3S2 and a molecular weight of 593.70 g/mol. Its IUPAC name is 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide
• PubChem CID: 130338555
• Molecular Formula: C27H30F3N5O3S2
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.17
• IUPAC Name: 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(N)=S)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H30F3N5O3S2/c1-38-25-16-20(40(2,36)37)8-9-23(25)32-12-4-5-19-15-21-22(33-18-10-13-34(14-11-18)26(31)39)6-3-7-24(21)35(19)17-27(28,29)30/h3,6-9,15-16,18,32-33H,10-14,17H2,1-2H3,(H2,31,39)
• InChIKey: UGYICENEKJJFAQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 101.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide?

The IUPAC name of 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide (CID 130338555) is 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide.

What is the SMILES notation for 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide?

The canonical SMILES for 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(N)=S)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide?

The InChIKey is UGYICENEKJJFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3S2/c1-38-25-16-20(40(2,36)37)8-9-23(25)32-12-4-5-19-15-21-22(33-18-10-13-34(14-11-18)26(31)39)6-3-7-24(21)35(19)17-27(28,29)30/h3,6-9,15-16,18,32-33H,10-14,17H2,1-2H3,(H2,31,39).

What are the key properties of 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide?

4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide has a molecular weight of 593.70 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carbothioamide is sourced from PubChem (CID 130338555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).