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]-3,3,3-trifluoropropan-1-one

C25H31ClF3N5O2S — CID 59542990

IUPAC1-[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]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1
InChIInChI=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/t19-/m1/s1
InChIKeyBKBGADBUOOELAJ-LJQANCHMSA-N
MW558.07 g/mol
LogP4.76
Rot. Bonds7

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]-3,3,3-trifluoropropan-1-one

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]-3,3,3-trifluoropropan-1-one (PubChem CID 59542990) has the molecular formula C25H31ClF3N5O2S and a molecular weight of 558.07 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]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[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]-3,3,3-trifluoropropan-1-one
PubChem CID59542990
Molecular FormulaC25H31ClF3N5O2S
Molecular Weight558.07 g/mol
Exact Mass557.18
IUPAC Name1-[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]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1
InChIInChI=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/t19-/m1/s1
InChIKeyBKBGADBUOOELAJ-LJQANCHMSA-N
XLogP4.76
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.07
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]-3,3,3-trifluoropropan-1-one with MolForge

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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]-3,3,3-trifluoropropan-1-one?
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]-3,3,3-trifluoropropan-1-one (CID 59542990) 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]-3,3,3-trifluoropropan-1-one.
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]-3,3,3-trifluoropropan-1-one?
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]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1.
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]-3,3,3-trifluoropropan-1-one?
The InChIKey is BKBGADBUOOELAJ-LJQANCHMSA-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/t19-/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]-3,3,3-trifluoropropan-1-one?
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]-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-[(4R)-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 59542990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).