3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide

C24H27BrN4O2S — CID 166381923

IUPAC3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
SMILESCCN(CCNC(=O)Nc1cccc(C(=O)NCc2cccs2)c1)Cc1cccc(Br)c1
InChIInChI=1S/C24H27BrN4O2S/c1-2-29(17-18-6-3-8-20(25)14-18)12-11-26-24(31)28-21-9-4-7-19(15-21)23(30)27-16-22-10-5-13-32-22/h3-10,13-15H,2,11-12,16-17H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyOGZHOKSOYGAMDB-UHFFFAOYSA-N
MW515.48 g/mol
LogP5.08
Rot. Bonds10

About 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide

3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 166381923) has the molecular formula C24H27BrN4O2S and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID166381923
Molecular FormulaC24H27BrN4O2S
Molecular Weight515.48 g/mol
Exact Mass514.10
IUPAC Name3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
SMILESCCN(CCNC(=O)Nc1cccc(C(=O)NCc2cccs2)c1)Cc1cccc(Br)c1
InChIInChI=1S/C24H27BrN4O2S/c1-2-29(17-18-6-3-8-20(25)14-18)12-11-26-24(31)28-21-9-4-7-19(15-21)23(30)27-16-22-10-5-13-32-22/h3-10,13-15H,2,11-12,16-17H2,1H3,(H,27,30)(H2,26,28,31)
InChIKeyOGZHOKSOYGAMDB-UHFFFAOYSA-N
XLogP5.08
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(3-chlorophenyl)methyl-(2-hydroxyethyl)amino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381928
3-[[1-[benzyl(methyl)amino]-2-methylpropan-2-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 167922292
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
1-[2-[(3-bromophenyl)methyl-ethylamino]ethyl]-3-[2-(furan-3-yl)ethyl]urea
CID 155969320
3-acetamido-N-[(3-bromophenyl)methyl]benzamide
CID 127116055
1-[3-[ethyl(methyl)amino]phenyl]-3-(thiophen-2-ylmethyl)urea
CID 51135176
3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 54791822
3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381978
3-(methylsulfinylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 46678082
3-[(2-amino-2-methylpropanoyl)amino]-N-[2-(diethylamino)ethyl]benzamide
CID 119847657
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
2-[ethyl-[2-(3-methylanilino)-2-oxoethyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8905918

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide (CID 166381923) is 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide is CCN(CCNC(=O)Nc1cccc(C(=O)NCc2cccs2)c1)Cc1cccc(Br)c1.
What is the InChIKey of 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is OGZHOKSOYGAMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2S/c1-2-29(17-18-6-3-8-20(25)14-18)12-11-26-24(31)28-21-9-4-7-19(15-21)23(30)27-16-22-10-5-13-32-22/h3-10,13-15H,2,11-12,16-17H2,1H3,(H,27,30)(H2,26,28,31).
What are the key properties of 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 515.48 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 166381923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).