N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide

C17H21BrN4OS — CID 71461967

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C17H21BrN4OS/c1-21-8-10-22(11-9-21)7-6-16(23)20-17-19-15(12-24-17)13-2-4-14(18)5-3-13/h2-5,12H,6-11H2,1H3,(H,19,20,23)
InChIKeyCQAJENWCBOKTDM-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.15
Rot. Bonds5

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 71461967) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID71461967
Molecular FormulaC17H21BrN4OS
Molecular Weight409.35 g/mol
Exact Mass408.06
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(CCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C17H21BrN4OS/c1-21-8-10-22(11-9-21)7-6-16(23)20-17-19-15(12-24-17)13-2-4-14(18)5-3-13/h2-5,12H,6-11H2,1H3,(H,19,20,23)
InChIKeyCQAJENWCBOKTDM-UHFFFAOYSA-N
XLogP3.15
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 71461967) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)CC1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is CQAJENWCBOKTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS/c1-21-8-10-22(11-9-21)7-6-16(23)20-17-19-15(12-24-17)13-2-4-14(18)5-3-13/h2-5,12H,6-11H2,1H3,(H,19,20,23).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 409.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 71461967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).