4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one

C21H22BrN3O2S — CID 53060589

IUPAC4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one
SMILESCC1CCCCN1C(=O)CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21
InChIInChI=1S/C21H22BrN3O2S/c1-14-6-4-5-11-24(14)21(27)13-25-17-8-3-2-7-15(17)23-16(12-20(25)26)18-9-10-19(22)28-18/h2-3,7-10,14H,4-6,11-13H2,1H3
InChIKeyNHCLNRJSZRYFPW-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.77
Rot. Bonds3

About 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one

4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one (PubChem CID 53060589) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one
PubChem CID53060589
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one
SMILESCC1CCCCN1C(=O)CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21
InChIInChI=1S/C21H22BrN3O2S/c1-14-6-4-5-11-24(14)21(27)13-25-17-8-3-2-7-15(17)23-16(12-20(25)26)18-9-10-19(22)28-18/h2-3,7-10,14H,4-6,11-13H2,1H3
InChIKeyNHCLNRJSZRYFPW-UHFFFAOYSA-N
XLogP4.77
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromothiophen-2-yl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one
CID 53060744
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026702
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749
(5R)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 2453229
7-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-pyrimido[1,2-c]quinazolin-6-one
CID 110214353
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 95633290
(5R)-5-(3-bromophenyl)-5-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 2701973
5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 42898015
4,4-dimethyl-1-[4-[(2R)-2-methylpiperidin-1-yl]-4-oxobutyl]-3H-quinolin-2-one
CID 97458513
5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51288588
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 22589161
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one (CID 53060589) is 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one is CC1CCCCN1C(=O)CN1C(=O)CC(c2ccc(Br)s2)=Nc2ccccc21.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one?
The InChIKey is NHCLNRJSZRYFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-14-6-4-5-11-24(14)21(27)13-25-17-8-3-2-7-15(17)23-16(12-20(25)26)18-9-10-19(22)28-18/h2-3,7-10,14H,4-6,11-13H2,1H3.
What are the key properties of 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one?
4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one has a molecular weight of 460.40 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53060589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).