5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide

C24H27BrN4O2S — CID 76852537

IUPAC5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide
SMILESCCCCc1nc(NC(=O)c2cc(Br)ccc2O)sc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27BrN4O2S/c1-2-3-9-20-23(29-14-12-28(13-15-29)18-7-5-4-6-8-18)32-24(26-20)27-22(31)19-16-17(25)10-11-21(19)30/h4-8,10-11,16,30H,2-3,9,12-15H2,1H3,(H,26,27,31)
InChIKeyLIINTJWUQKOEET-UHFFFAOYSA-N
MW515.48 g/mol
LogP5.53
Rot. Bonds7

About 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide

5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide (PubChem CID 76852537) has the molecular formula C24H27BrN4O2S and a molecular weight of 515.48 g/mol. Its IUPAC name is 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide
PubChem CID76852537
Molecular FormulaC24H27BrN4O2S
Molecular Weight515.48 g/mol
Exact Mass514.10
IUPAC Name5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide
SMILESCCCCc1nc(NC(=O)c2cc(Br)ccc2O)sc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27BrN4O2S/c1-2-3-9-20-23(29-14-12-28(13-15-29)18-7-5-4-6-8-18)32-24(26-20)27-22(31)19-16-17(25)10-11-21(19)30/h4-8,10-11,16,30H,2-3,9,12-15H2,1H3,(H,26,27,31)
InChIKeyLIINTJWUQKOEET-UHFFFAOYSA-N
XLogP5.53
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide (CID 76852537) is 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide is CCCCc1nc(NC(=O)c2cc(Br)ccc2O)sc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide?
The InChIKey is LIINTJWUQKOEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2S/c1-2-3-9-20-23(29-14-12-28(13-15-29)18-7-5-4-6-8-18)32-24(26-20)27-22(31)19-16-17(25)10-11-21(19)30/h4-8,10-11,16,30H,2-3,9,12-15H2,1H3,(H,26,27,31).
What are the key properties of 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide?
5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide has a molecular weight of 515.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-butyl-5-(4-phenylpiperazin-1-yl)-1,3-thiazol-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 76852537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).