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

C24H29ClF3N5O2S — CID 87468574

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

1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87468574) has the molecular formula C24H29ClF3N5O2S and a molecular weight of 544.04 g/mol. Its IUPAC name is 1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 87468574
• Molecular Formula: C24H29ClF3N5O2S
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.17
• IUPAC Name: 1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone
• SMILES: CC(C1CSC(c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)=N1)N1CCN(C(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C24H29ClF3N5O2S/c1-14(32-4-6-33(7-5-32)23(34)24(26,27)28)20-13-36-22(31-20)19-11-15-10-16(25)12-18(21(15)30-19)29-17-2-8-35-9-3-17/h10-12,14,17,20,29-30H,2-9,13H2,1H3
• InChIKey: BMSJZTZKNOSLGK-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 72.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 87468574) is 1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

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

The canonical SMILES for 1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone is CC(C1CSC(c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)=N1)N1CCN(C(=O)C(F)(F)F)CC1.

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

The InChIKey is BMSJZTZKNOSLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O2S/c1-14(32-4-6-33(7-5-32)23(34)24(26,27)28)20-13-36-22(31-20)19-11-15-10-16(25)12-18(21(15)30-19)29-17-2-8-35-9-3-17/h10-12,14,17,20,29-30H,2-9,13H2,1H3.

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

1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 544.04 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87468574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).