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

C14H19BrN2O2S — CID 64882750

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C14H19BrN2O2S/c1-3-9(2)13-14(19)17(5-4-12(18)16-13)7-11-6-10(15)8-20-11/h6,8-9,13H,3-5,7H2,1-2H3,(H,16,18)
InChIKeyQLIKOTXWIIDJMZ-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.77
Rot. Bonds4

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

1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64882750) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64882750
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C14H19BrN2O2S/c1-3-9(2)13-14(19)17(5-4-12(18)16-13)7-11-6-10(15)8-20-11/h6,8-9,13H,3-5,7H2,1-2H3,(H,16,18)
InChIKeyQLIKOTXWIIDJMZ-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-1,3-diazinane-2,4-dione
CID 76918781
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
3-butan-2-yl-1-(1,2-oxazol-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 81174148
1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione
CID 107580303
1-[(4-bromothiophen-2-yl)methyl]-6-butan-2-yl-3-ethylpiperazine-2,5-dione
CID 64902609
3-butan-2-yl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepane-2,5-dione
CID 106377132
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
3-butan-2-yl-1-but-3-enyl-1,4-diazepane-2,5-dione
CID 113466179
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanamine
CID 63594782

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione (CID 64882750) is 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(Cc2cc(Br)cs2)C1=O.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is QLIKOTXWIIDJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-3-9(2)13-14(19)17(5-4-12(18)16-13)7-11-6-10(15)8-20-11/h6,8-9,13H,3-5,7H2,1-2H3,(H,16,18).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione?
1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 359.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).