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

C17H28BrN5OS — CID 141271902

IUPAC[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone
SMILESCc1nc(N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)sc1Br
InChIInChI=1S/C17H28BrN5OS/c1-12-14(18)25-16(20-12)22-9-7-21(8-10-22)15(24)13-11-23(6-5-19-13)17(2,3)4/h13,19H,5-11H2,1-4H3/t13-/m1/s1
InChIKeyJYXKBJRERFNHFE-CYBMUJFWSA-N
MW430.42 g/mol
LogP1.93
Rot. Bonds2

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

[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone (PubChem CID 141271902) has the molecular formula C17H28BrN5OS and a molecular weight of 430.42 g/mol. Its IUPAC name is [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone
PubChem CID141271902
Molecular FormulaC17H28BrN5OS
Molecular Weight430.42 g/mol
Exact Mass429.12
IUPAC Name[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone
SMILESCc1nc(N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)sc1Br
InChIInChI=1S/C17H28BrN5OS/c1-12-14(18)25-16(20-12)22-9-7-21(8-10-22)15(24)13-11-23(6-5-19-13)17(2,3)4/h13,19H,5-11H2,1-4H3/t13-/m1/s1
InChIKeyJYXKBJRERFNHFE-CYBMUJFWSA-N
XLogP1.93
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone?
The IUPAC name of [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone (CID 141271902) is [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone.
What is the SMILES notation for [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone?
The canonical SMILES for [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone is Cc1nc(N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)sc1Br.
What is the InChIKey of [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone?
The InChIKey is JYXKBJRERFNHFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28BrN5OS/c1-12-14(18)25-16(20-12)22-9-7-21(8-10-22)15(24)13-11-23(6-5-19-13)17(2,3)4/h13,19H,5-11H2,1-4H3/t13-/m1/s1.
What are the key properties of [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone?
[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone has a molecular weight of 430.42 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-[(2R)-4-tert-butylpiperazin-2-yl]methanone is sourced from PubChem (CID 141271902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).