4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide

C20H18BrN3O2S — CID 86933082

IUPAC4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide
SMILESCC(NC(=O)CCC(=O)c1ccc(Br)cc1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H18BrN3O2S/c1-13(20-24-17(12-27-20)14-8-10-22-11-9-14)23-19(26)7-6-18(25)15-2-4-16(21)5-3-15/h2-5,8-13H,6-7H2,1H3,(H,23,26)
InChIKeyULUHWPYQVOTAEO-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.81
Rot. Bonds7

About 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide

4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide (PubChem CID 86933082) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide
PubChem CID86933082
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide
SMILESCC(NC(=O)CCC(=O)c1ccc(Br)cc1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C20H18BrN3O2S/c1-13(20-24-17(12-27-20)14-8-10-22-11-9-14)23-19(26)7-6-18(25)15-2-4-16(21)5-3-15/h2-5,8-13H,6-7H2,1H3,(H,23,26)
InChIKeyULUHWPYQVOTAEO-UHFFFAOYSA-N
XLogP4.81
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]-4-(methylamino)butanamide
CID 119812957
(2R)-2-amino-N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]propanamide;hydrochloride
CID 119340387
4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41104492
3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid
CID 122006908
2-(3-methylbutylsulfanyl)-N-[(1R)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337620
2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337619
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119812966
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]-2-methylbenzamide
CID 146094803
2-[[(1S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 97353571
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 86935956
8-oxo-N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]nonanamide
CID 97089517
1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide?
The IUPAC name of 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide (CID 86933082) is 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide?
The canonical SMILES for 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide is CC(NC(=O)CCC(=O)c1ccc(Br)cc1)c1nc(-c2ccncc2)cs1.
What is the InChIKey of 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide?
The InChIKey is ULUHWPYQVOTAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c1-13(20-24-17(12-27-20)14-8-10-22-11-9-14)23-19(26)7-6-18(25)15-2-4-16(21)5-3-15/h2-5,8-13H,6-7H2,1H3,(H,23,26).
What are the key properties of 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide?
4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide has a molecular weight of 444.35 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 86933082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).