1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C25H31ClF3N5O2S — CID 66974295

About 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 66974295) has the molecular formula C25H31ClF3N5O2S and a molecular weight of 558.07 g/mol. Its IUPAC name is 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 66974295
• Molecular Formula: C25H31ClF3N5O2S
• Molecular Weight: 558.07 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1
• InChI: InChI=1S/C25H31ClF3N5O2S/c26-17-11-16-12-21(32-23(16)20(13-17)30-18-2-9-36-10-3-18)24-31-19(15-37-24)1-4-33-5-7-34(8-6-33)22(35)14-25(27,28)29/h11-13,18-19,30,32H,1-10,14-15H2
• InChIKey: BKBGADBUOOELAJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 72.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.07
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 66974295) is 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1.

What is the InChIKey of 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is BKBGADBUOOELAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N5O2S/c26-17-11-16-12-21(32-23(16)20(13-17)30-18-2-9-36-10-3-18)24-31-19(15-37-24)1-4-33-5-7-34(8-6-33)22(35)14-25(27,28)29/h11-13,18-19,30,32H,1-10,14-15H2.

What are the key properties of 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 558.07 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 66974295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).