N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide

C18H26BrN3O2S — CID 55739369

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide
SMILESCC(NC(=O)NC(=O)CN(C)Cc1cc(Br)cs1)C1CC2CCC1C2
InChIInChI=1S/C18H26BrN3O2S/c1-11(16-6-12-3-4-13(16)5-12)20-18(24)21-17(23)9-22(2)8-15-7-14(19)10-25-15/h7,10-13,16H,3-6,8-9H2,1-2H3,(H2,20,21,23,24)
InChIKeyYVGZXFKVVPIJBJ-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.59
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide (PubChem CID 55739369) has the molecular formula C18H26BrN3O2S and a molecular weight of 428.40 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide
PubChem CID55739369
Molecular FormulaC18H26BrN3O2S
Molecular Weight428.40 g/mol
Exact Mass427.09
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide
SMILESCC(NC(=O)NC(=O)CN(C)Cc1cc(Br)cs1)C1CC2CCC1C2
InChIInChI=1S/C18H26BrN3O2S/c1-11(16-6-12-3-4-13(16)5-12)20-18(24)21-17(23)9-22(2)8-15-7-14(19)10-25-15/h7,10-13,16H,3-6,8-9H2,1-2H3,(H2,20,21,23,24)
InChIKeyYVGZXFKVVPIJBJ-UHFFFAOYSA-N
XLogP3.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-1-methyl-1-methylsulfonylurea
CID 4024276
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42903493
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetamide
CID 86908931
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dibromothiophene-2-carboxamide
CID 98074257
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-4-methylthiophene-2-carboxamide
CID 79997853
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea
CID 98448632
2-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55410900
N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 129375991
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 60648644
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-bromofuran-2-carboxamide
CID 1292970

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide (CID 55739369) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide is CC(NC(=O)NC(=O)CN(C)Cc1cc(Br)cs1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide?
The InChIKey is YVGZXFKVVPIJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2S/c1-11(16-6-12-3-4-13(16)5-12)20-18(24)21-17(23)9-22(2)8-15-7-14(19)10-25-15/h7,10-13,16H,3-6,8-9H2,1-2H3,(H2,20,21,23,24).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide has a molecular weight of 428.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[(4-bromothiophen-2-yl)methyl-methylamino]acetamide is sourced from PubChem (CID 55739369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).