1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C22H29F3N6OS — CID 87399297

IUPAC1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC/C(=N\N1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
InChIInChI=1S/C22H29F3N6OS/c1-15-12-19(22(23,24)25)28-31(15)13-20(32)29-10-6-17(7-11-29)21-26-18(14-33-21)16(2)27-30-8-4-3-5-9-30/h12,14,17H,3-11,13H2,1-2H3/b27-16+
InChIKeyMSDKICPDRMGVMQ-JVWAILMASA-N
MW482.58 g/mol
LogP4.28
Rot. Bonds5

About 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 87399297) has the molecular formula C22H29F3N6OS and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID87399297
Molecular FormulaC22H29F3N6OS
Molecular Weight482.58 g/mol
Exact Mass482.21
IUPAC Name1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESC/C(=N\N1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
InChIInChI=1S/C22H29F3N6OS/c1-15-12-19(22(23,24)25)28-31(15)13-20(32)29-10-6-17(7-11-29)21-26-18(14-33-21)16(2)27-30-8-4-3-5-9-30/h12,14,17H,3-11,13H2,1-2H3/b27-16+
InChIKeyMSDKICPDRMGVMQ-JVWAILMASA-N
XLogP4.28
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 87399297) is 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is C/C(=N\N1CCCCC1)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1.
What is the InChIKey of 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is MSDKICPDRMGVMQ-JVWAILMASA-N. The full InChI is InChI=1S/C22H29F3N6OS/c1-15-12-19(22(23,24)25)28-31(15)13-20(32)29-10-6-17(7-11-29)21-26-18(14-33-21)16(2)27-30-8-4-3-5-9-30/h12,14,17H,3-11,13H2,1-2H3/b27-16+.
What are the key properties of 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 482.58 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-C-methyl-N-piperidin-1-ylcarbonimidoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 87399297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).