1-[4-[2-[(4R)-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 87468573

About 1-[4-[2-[(4R)-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-[2-[(4R)-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 87468573) has the molecular formula C24H29ClF3N5O2S and a molecular weight of 544.04 g/mol. Its IUPAC name is 1-[4-[2-[(4R)-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-[2-[(4R)-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: 87468573
• Molecular Formula: C24H29ClF3N5O2S
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.17
• IUPAC Name: 1-[4-[2-[(4R)-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: O=C(N1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1)C(F)(F)F
• InChI: InChI=1S/C24H29ClF3N5O2S/c25-16-11-15-12-20(31-21(15)19(13-16)29-17-2-9-35-10-3-17)22-30-18(14-36-22)1-4-32-5-7-33(8-6-32)23(34)24(26,27)28/h11-13,17-18,29,31H,1-10,14H2/t18-/m1/s1
• InChIKey: UKZCXMGNRWALDQ-GOSISDBHSA-N
• XLogP: 4.37
• TPSA: 72.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• 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-[2-[(4R)-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-[2-[(4R)-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 87468573) is 1-[4-[2-[(4R)-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-[2-[(4R)-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-[2-[(4R)-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 O=C(N1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1)C(F)(F)F.

What is the InChIKey of 1-[4-[2-[(4R)-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 UKZCXMGNRWALDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29ClF3N5O2S/c25-16-11-15-12-20(31-21(15)19(13-16)29-17-2-9-35-10-3-17)22-30-18(14-36-22)1-4-32-5-7-33(8-6-32)23(34)24(26,27)28/h11-13,17-18,29,31H,1-10,14H2/t18-/m1/s1.

What are the key properties of 1-[4-[2-[(4R)-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-[2-[(4R)-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, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4R)-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 87468573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).