1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane

C15H25BrN2S — CID 64870754

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2ccc(Br)s2)C(C)CCN1
InChIInChI=1S/C15H25BrN2S/c1-4-11(2)14-10-18(12(3)7-8-17-14)9-13-5-6-15(16)19-13/h5-6,11-12,14,17H,4,7-10H2,1-3H3
InChIKeyIZJBOLGUFRYARL-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.11
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane

1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane (PubChem CID 64870754) has the molecular formula C15H25BrN2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
PubChem CID64870754
Molecular FormulaC15H25BrN2S
Molecular Weight345.35 g/mol
Exact Mass344.09
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
SMILESCCC(C)C1CN(Cc2ccc(Br)s2)C(C)CCN1
InChIInChI=1S/C15H25BrN2S/c1-4-11(2)14-10-18(12(3)7-8-17-14)9-13-5-6-15(16)19-13/h5-6,11-12,14,17H,4,7-10H2,1-3H3
InChIKeyIZJBOLGUFRYARL-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-bromothiophen-2-yl)ethyl]-5-butan-2-yl-2-ethylpiperazine
CID 106043969
3-butan-2-yl-1-[(3,4-dimethylphenyl)methyl]-7-methyl-1,4-diazepane
CID 64870557
3-butan-2-yl-1-[(3,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 82926547
3-butan-2-yl-1-[(2,4-dichlorophenyl)methyl]-7-methyl-1,4-diazepane
CID 64871546
3-butan-2-yl-1-[(2-chloro-5-fluorophenyl)methyl]-7-methyl-1,4-diazepane
CID 102620786
3-butan-2-yl-7-methyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869370
3-butan-2-yl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane
CID 64870751
1-[(5-bromothiophen-2-yl)methyl]-5-propan-2-yl-2-propylpiperazine
CID 64832524
3-butan-2-yl-1-(cyclopentylmethyl)-7-methyl-1,4-diazepane
CID 64871545
3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]piperazine
CID 64831519
1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64870175
5-butan-2-yl-1-[(5-chlorothiophen-2-yl)methyl]-2-ethylpiperazine
CID 64850155

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane (CID 64870754) is 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane is CCC(C)C1CN(Cc2ccc(Br)s2)C(C)CCN1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane?
The InChIKey is IZJBOLGUFRYARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2S/c1-4-11(2)14-10-18(12(3)7-8-17-14)9-13-5-6-15(16)19-13/h5-6,11-12,14,17H,4,7-10H2,1-3H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane?
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane has a molecular weight of 345.35 g/mol, XLogP of 4.11, 4 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-butan-2-yl-7-methyl-1,4-diazepane is sourced from PubChem (CID 64870754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).