4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide

C20H17Br2N3O2S — CID 2468731

IUPAC4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCc1sc(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C20H17Br2N3O2S/c1-12-18(13-2-6-15(21)7-3-13)25-20(28-12)24-17(26)10-11-23-19(27)14-4-8-16(22)9-5-14/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyJQRNRQXWEJUPBF-UHFFFAOYSA-N
MW523.25 g/mol
LogP5.40
Rot. Bonds6

About 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 2468731) has the molecular formula C20H17Br2N3O2S and a molecular weight of 523.25 g/mol. Its IUPAC name is 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID2468731
Molecular FormulaC20H17Br2N3O2S
Molecular Weight523.25 g/mol
Exact Mass520.94
IUPAC Name4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCc1sc(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C20H17Br2N3O2S/c1-12-18(13-2-6-15(21)7-3-13)25-20(28-12)24-17(26)10-11-23-19(27)14-4-8-16(22)9-5-14/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyJQRNRQXWEJUPBF-UHFFFAOYSA-N
XLogP5.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.25
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 51151058
N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 18155141
N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide
CID 26196562
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 87665805
4-amino-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 119267039
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,3,3-trifluoropropanamide
CID 52566928
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 126211187
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 19218771
N-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 18128642
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide
CID 19211561
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 112809648
4-bromo-N-[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2276030

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 2468731) is 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide is Cc1sc(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is JQRNRQXWEJUPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N3O2S/c1-12-18(13-2-6-15(21)7-3-13)25-20(28-12)24-17(26)10-11-23-19(27)14-4-8-16(22)9-5-14/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 523.25 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 2468731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).