(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C14H17BrF3N3OS — CID 100729971

IUPAC(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2nc(Br)sc2C2CC2)CCN1CC(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8-6-20(4-5-21(8)7-14(16,17)18)12(22)10-11(9-2-3-9)23-13(15)19-10/h8-9H,2-7H2,1H3/t8-/m1/s1
InChIKeyOOBVIZDBTBXFFL-MRVPVSSYSA-N
MW412.28 g/mol
LogP3.49
Rot. Bonds3

About (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 100729971) has the molecular formula C14H17BrF3N3OS and a molecular weight of 412.28 g/mol. Its IUPAC name is (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID100729971
Molecular FormulaC14H17BrF3N3OS
Molecular Weight412.28 g/mol
Exact Mass411.02
IUPAC Name(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2nc(Br)sc2C2CC2)CCN1CC(F)(F)F
InChIInChI=1S/C14H17BrF3N3OS/c1-8-6-20(4-5-21(8)7-14(16,17)18)12(22)10-11(9-2-3-9)23-13(15)19-10/h8-9H,2-7H2,1H3/t8-/m1/s1
InChIKeyOOBVIZDBTBXFFL-MRVPVSSYSA-N
XLogP3.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide
CID 126546910
N-(4,4-difluorocyclohexyl)-2-methyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 175397021
(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 100729982
(2-Bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 119036674
N,N-diethyl-2-methyl-5-propyl-1,3-thiazole-4-carboxamide
CID 13835321
2-Bromo-7-cyclopropyl-5-ethyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 124153784
5-(2-Methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 175137588
4-(2-Methylpiperidine-1-carbonyl)-5-(2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 175137875
(2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 176288067
(2-Bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 176957479
4-(2-bromo-5-isopropylthiazole-4-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 71702392
(2-Chloro-5-isobutylthiazol-4-yl)(thiomorpholino)methanone
CID 75489555

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 100729971) is (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2nc(Br)sc2C2CC2)CCN1CC(F)(F)F.
What is the InChIKey of (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is OOBVIZDBTBXFFL-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17BrF3N3OS/c1-8-6-20(4-5-21(8)7-14(16,17)18)12(22)10-11(9-2-3-9)23-13(15)19-10/h8-9H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 412.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 100729971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).