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

C13H19BrN2S — CID 64869938

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane
SMILESBrc1csc(CN2CCCNC(C3CC3)C2)c1
InChIInChI=1S/C13H19BrN2S/c14-11-6-12(17-9-11)7-16-5-1-4-15-13(8-16)10-2-3-10/h6,9-10,13,15H,1-5,7-8H2
InChIKeyBMANMOGVYLMTNP-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.08
Rot. Bonds3

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

1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane (PubChem CID 64869938) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane
PubChem CID64869938
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane
SMILESBrc1csc(CN2CCCNC(C3CC3)C2)c1
InChIInChI=1S/C13H19BrN2S/c14-11-6-12(17-9-11)7-16-5-1-4-15-13(8-16)10-2-3-10/h6,9-10,13,15H,1-5,7-8H2
InChIKeyBMANMOGVYLMTNP-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-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

1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 113456021
[(3R)-1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 30842680
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63846149
4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 64949220
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870330
1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917618
3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane
CID 64870919
1-[(4-bromothiophen-2-yl)methyl]-5-cyclopropyl-2-propan-2-ylpiperazine
CID 64861648
1-[(4-bromothiophen-2-yl)methyl]-5-cyclopropyl-2,2-diethylpiperazine
CID 64861306
1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64871271
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
CID 64869739
2-[1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648060

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane (CID 64869938) is 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane is Brc1csc(CN2CCCNC(C3CC3)C2)c1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane?
The InChIKey is BMANMOGVYLMTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c14-11-6-12(17-9-11)7-16-5-1-4-15-13(8-16)10-2-3-10/h6,9-10,13,15H,1-5,7-8H2.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane?
1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane has a molecular weight of 315.28 g/mol, XLogP of 3.08, 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]-3-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 64869938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).