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

C17H21BrN2S — CID 64870571

IUPAC1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane
SMILESCC1CCNC(c2ccccc2)CN1Cc1cc(Br)cs1
InChIInChI=1S/C17H21BrN2S/c1-13-7-8-19-17(14-5-3-2-4-6-14)11-20(13)10-16-9-15(18)12-21-16/h2-6,9,12-13,17,19H,7-8,10-11H2,1H3
InChIKeyDJJDNZBRKDEWLI-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.44
Rot. Bonds3

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

1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane (PubChem CID 64870571) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane
PubChem CID64870571
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane
SMILESCC1CCNC(c2ccccc2)CN1Cc1cc(Br)cs1
InChIInChI=1S/C17H21BrN2S/c1-13-7-8-19-17(14-5-3-2-4-6-14)11-20(13)10-16-9-15(18)12-21-16/h2-6,9,12-13,17,19H,7-8,10-11H2,1H3
InChIKeyDJJDNZBRKDEWLI-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-3-phenyl-1-propyl-1,4-diazepane
CID 64870768
7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane
CID 64869984
(2S)-1-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine
CID 82705689
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-phenylpiperazine
CID 106044003
1-[(5-bromothiophen-3-yl)methyl]-3-phenylpiperazine
CID 166432752
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
1-(2-fluoroethyl)-2-methyl-5-phenylpiperazine
CID 80696742
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
1-[(2-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64871020
5-phenyl-2-propan-2-yl-1-(thiophen-2-ylmethyl)piperazine
CID 64876116
1-[(4-bromothiophen-2-yl)methyl]-5-cyclopropyl-2-propan-2-ylpiperazine
CID 64861648
1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64870175

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane (CID 64870571) is 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane is CC1CCNC(c2ccccc2)CN1Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane?
The InChIKey is DJJDNZBRKDEWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-13-7-8-19-17(14-5-3-2-4-6-14)11-20(13)10-16-9-15(18)12-21-16/h2-6,9,12-13,17,19H,7-8,10-11H2,1H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane?
1-[(4-bromothiophen-2-yl)methyl]-7-methyl-3-phenyl-1,4-diazepane has a molecular weight of 365.34 g/mol, XLogP of 4.44, 3 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]-7-methyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64870571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).