2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate

C17H22F3N3O3S — CID 46565978

IUPAC2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC1CCc2nc(NC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)sc2C1
InChIInChI=1S/C17H22F3N3O3S/c1-10-2-3-12-13(8-10)27-15(21-12)22-14(24)11-4-6-23(7-5-11)16(25)26-9-17(18,19)20/h10-11H,2-9H2,1H3,(H,21,22,24)
InChIKeyVPEJIKVMPQDFPA-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.62
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 46565978) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID46565978
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC1CCc2nc(NC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)sc2C1
InChIInChI=1S/C17H22F3N3O3S/c1-10-2-3-12-13(8-10)27-15(21-12)22-14(24)11-4-6-23(7-5-11)16(25)26-9-17(18,19)20/h10-11H,2-9H2,1H3,(H,21,22,24)
InChIKeyVPEJIKVMPQDFPA-UHFFFAOYSA-N
XLogP3.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246357
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 47199587
2,2,2-trifluoroethyl 4-(1,3-benzothiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 17491150
1-(1-methylpiperidine-4-carbonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246358
2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 18132707
3-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 119689310
2,2,2-trifluoroethyl 4-[[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 16581765
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 51083284
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41397830
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 1392024

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate (CID 46565978) is 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate is CC1CCc2nc(NC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)sc2C1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is VPEJIKVMPQDFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c1-10-2-3-12-13(8-10)27-15(21-12)22-14(24)11-4-6-23(7-5-11)16(25)26-9-17(18,19)20/h10-11H,2-9H2,1H3,(H,21,22,24).
What are the key properties of 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46565978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).