1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione

C14H17BrN2O2S — CID 64883611

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C14H17BrN2O2S/c1-14(9-2-3-9)13(19)17(7-6-12(18)16-14)8-10-4-5-11(15)20-10/h4-5,9H,2-3,6-8H2,1H3,(H,16,18)
InChIKeyYYNDYRYAKWCVHE-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.53
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione

1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64883611) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64883611
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C14H17BrN2O2S/c1-14(9-2-3-9)13(19)17(7-6-12(18)16-14)8-10-4-5-11(15)20-10/h4-5,9H,2-3,6-8H2,1H3,(H,16,18)
InChIKeyYYNDYRYAKWCVHE-UHFFFAOYSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 106383741
3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64883027
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione
CID 64878842
3-cyclopropyl-1-(2-methoxyethyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64882056
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64883460
3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 80612068
3-cyclopropyl-3-methyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962404
1-[(5-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
CID 130885927
3-cyclopropyl-3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-2,5-dione
CID 64965764
10-[(5-ethylthiophen-2-yl)methyl]-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 64882245
3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 81041950
3-cyclopropyl-1-(2,4-dibromophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64965325

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione (CID 64883611) is 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(Cc2ccc(Br)s2)C1=O.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is YYNDYRYAKWCVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-14(9-2-3-9)13(19)17(7-6-12(18)16-14)8-10-4-5-11(15)20-10/h4-5,9H,2-3,6-8H2,1H3,(H,16,18).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 357.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).