3-[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]-1,1,1-trifluoropropan-2-one

C25H31ClF3N5O2S — CID 91182562

About 3-[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]-1,1,1-trifluoropropan-2-one

3-[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]-1,1,1-trifluoropropan-2-one (PubChem CID 91182562) has the molecular formula C25H31ClF3N5O2S and a molecular weight of 558.07 g/mol. Its IUPAC name is 3-[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]-1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: 3-[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]-1,1,1-trifluoropropan-2-one
• PubChem CID: 91182562
• Molecular Formula: C25H31ClF3N5O2S
• Molecular Weight: 558.07 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-[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]-1,1,1-trifluoropropan-2-one
• SMILES: O=C(CN1CCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1)C(F)(F)F
• 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)14-22(35)25(27,28)29/h11-13,18-19,30,32H,1-10,14-15H2
• InChIKey: OBLLIMAOLDGREW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 72.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.07
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[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]-1,1,1-trifluoropropan-2-one?

The IUPAC name of 3-[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]-1,1,1-trifluoropropan-2-one (CID 91182562) is 3-[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]-1,1,1-trifluoropropan-2-one.

What is the SMILES notation for 3-[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]-1,1,1-trifluoropropan-2-one?

The canonical SMILES for 3-[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]-1,1,1-trifluoropropan-2-one is O=C(CN1CCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1)C(F)(F)F.

What is the InChIKey of 3-[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]-1,1,1-trifluoropropan-2-one?

The InChIKey is OBLLIMAOLDGREW-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)14-22(35)25(27,28)29/h11-13,18-19,30,32H,1-10,14-15H2.

What are the key properties of 3-[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]-1,1,1-trifluoropropan-2-one?

3-[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]-1,1,1-trifluoropropan-2-one has a molecular weight of 558.07 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 91182562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).