2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide

C18H20BrFN2O2S — CID 55792738

IUPAC2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide
SMILESCC(C)C(NC(=O)CCNC(=O)c1cc(F)ccc1Br)c1cccs1
InChIInChI=1S/C18H20BrFN2O2S/c1-11(2)17(15-4-3-9-25-15)22-16(23)7-8-21-18(24)13-10-12(20)5-6-14(13)19/h3-6,9-11,17H,7-8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyYHJNBWPTBFIHFR-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.28
Rot. Bonds7

About 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide

2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide (PubChem CID 55792738) has the molecular formula C18H20BrFN2O2S and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide
PubChem CID55792738
Molecular FormulaC18H20BrFN2O2S
Molecular Weight427.34 g/mol
Exact Mass426.04
IUPAC Name2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide
SMILESCC(C)C(NC(=O)CCNC(=O)c1cc(F)ccc1Br)c1cccs1
InChIInChI=1S/C18H20BrFN2O2S/c1-11(2)17(15-4-3-9-25-15)22-16(23)7-8-21-18(24)13-10-12(20)5-6-14(13)19/h3-6,9-11,17H,7-8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyYHJNBWPTBFIHFR-UHFFFAOYSA-N
XLogP4.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
2-bromo-N-[3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropyl]-5-fluorobenzamide
CID 55795726
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 119137083
2-fluoro-N-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]benzamide
CID 17421518
2-bromo-5-fluoro-N-(1-thiophen-2-ylbutyl)benzamide
CID 61381188
2-bromo-5-fluoro-N-[3-(2-hydroxyethylamino)-3-oxopropyl]benzamide
CID 78889647
2-bromo-5-fluoro-N-[3-(1-morpholin-4-ylpropan-2-ylamino)-3-oxopropyl]benzamide
CID 55796389
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
2,5-dibromo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 114372816
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzamide
CID 18160843
N-(3-aminobutyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119499518

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide (CID 55792738) is 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide is CC(C)C(NC(=O)CCNC(=O)c1cc(F)ccc1Br)c1cccs1.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide?
The InChIKey is YHJNBWPTBFIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O2S/c1-11(2)17(15-4-3-9-25-15)22-16(23)7-8-21-18(24)13-10-12(20)5-6-14(13)19/h3-6,9-11,17H,7-8H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide?
2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide has a molecular weight of 427.34 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[3-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55792738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).