(2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one

C14H18BrN3O3S — CID 124890731

IUPAC(2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CCN(C(=O)c2nc(Br)sc2C2CC2)CC1
InChIInChI=1S/C14H18BrN3O3S/c1-8(19)12(20)17-4-6-18(7-5-17)13(21)10-11(9-2-3-9)22-14(15)16-10/h8-9,19H,2-7H2,1H3/t8-/m1/s1
InChIKeyZOOKRBWVCIHUIH-MRVPVSSYSA-N
MW388.29 g/mol
LogP1.45
Rot. Bonds3

About (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one

(2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 124890731) has the molecular formula C14H18BrN3O3S and a molecular weight of 388.29 g/mol. Its IUPAC name is (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one
PubChem CID124890731
Molecular FormulaC14H18BrN3O3S
Molecular Weight388.29 g/mol
Exact Mass387.03
IUPAC Name(2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CCN(C(=O)c2nc(Br)sc2C2CC2)CC1
InChIInChI=1S/C14H18BrN3O3S/c1-8(19)12(20)17-4-6-18(7-5-17)13(21)10-11(9-2-3-9)22-14(15)16-10/h8-9,19H,2-7H2,1H3/t8-/m1/s1
InChIKeyZOOKRBWVCIHUIH-MRVPVSSYSA-N
XLogP1.45
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one (CID 124890731) is (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CCN(C(=O)c2nc(Br)sc2C2CC2)CC1.
What is the InChIKey of (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is ZOOKRBWVCIHUIH-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H18BrN3O3S/c1-8(19)12(20)17-4-6-18(7-5-17)13(21)10-11(9-2-3-9)22-14(15)16-10/h8-9,19H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one?
(2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 388.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-bromo-5-cyclopropyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 124890731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).