[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

C20H31F3N4O2S — CID 56582755

IUPAC[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCC(C(=O)N3CCN(CCCOCC(F)(F)F)CC3)CC2)cs1
InChIInChI=1S/C20H31F3N4O2S/c1-16-24-18(14-30-16)13-26-6-3-17(4-7-26)19(28)27-10-8-25(9-11-27)5-2-12-29-15-20(21,22)23/h14,17H,2-13,15H2,1H3
InChIKeyGEJALAIVERLFHO-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.78
Rot. Bonds8

About [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (PubChem CID 56582755) has the molecular formula C20H31F3N4O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
PubChem CID56582755
Molecular FormulaC20H31F3N4O2S
Molecular Weight448.56 g/mol
Exact Mass448.21
IUPAC Name[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCC(C(=O)N3CCN(CCCOCC(F)(F)F)CC3)CC2)cs1
InChIInChI=1S/C20H31F3N4O2S/c1-16-24-18(14-30-16)13-26-6-3-17(4-7-26)19(28)27-10-8-25(9-11-27)5-2-12-29-15-20(21,22)23/h14,17H,2-13,15H2,1H3
InChIKeyGEJALAIVERLFHO-UHFFFAOYSA-N
XLogP2.78
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (CID 56582755) is [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is Cc1nc(CN2CCC(C(=O)N3CCN(CCCOCC(F)(F)F)CC3)CC2)cs1.
What is the InChIKey of [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The InChIKey is GEJALAIVERLFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2S/c1-16-24-18(14-30-16)13-26-6-3-17(4-7-26)19(28)27-10-8-25(9-11-27)5-2-12-29-15-20(21,22)23/h14,17H,2-13,15H2,1H3.
What are the key properties of [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone has a molecular weight of 448.56 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 56582755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).