4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one

C29H33F2N5O2S — CID 66974381

About 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one

4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one (PubChem CID 66974381) has the molecular formula C29H33F2N5O2S and a molecular weight of 553.68 g/mol. Its IUPAC name is 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one
• PubChem CID: 66974381
• Molecular Formula: C29H33F2N5O2S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.23
• IUPAC Name: 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one
• SMILES: O=C1CN(CCC2CSC(c3cc4cc(Oc5ccccc5)cc(NC5CCC(F)(F)CC5)c4[nH]3)=N2)CCN1
• InChI: InChI=1S/C29H33F2N5O2S/c30-29(31)9-6-20(7-10-29)33-24-16-23(38-22-4-2-1-3-5-22)14-19-15-25(35-27(19)24)28-34-21(18-39-28)8-12-36-13-11-32-26(37)17-36/h1-5,14-16,20-21,33,35H,6-13,17-18H2,(H,32,37)
• InChIKey: VINSHUYAWSEXJB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 81.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one?

The IUPAC name of 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one (CID 66974381) is 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one.

What is the SMILES notation for 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one?

The canonical SMILES for 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one is O=C1CN(CCC2CSC(c3cc4cc(Oc5ccccc5)cc(NC5CCC(F)(F)CC5)c4[nH]3)=N2)CCN1.

What is the InChIKey of 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one?

The InChIKey is VINSHUYAWSEXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O2S/c30-29(31)9-6-20(7-10-29)33-24-16-23(38-22-4-2-1-3-5-22)14-19-15-25(35-27(19)24)28-34-21(18-39-28)8-12-36-13-11-32-26(37)17-36/h1-5,14-16,20-21,33,35H,6-13,17-18H2,(H,32,37).

What are the key properties of 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one?

4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one has a molecular weight of 553.68 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[7-[(4,4-difluorocyclohexyl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one is sourced from PubChem (CID 66974381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).