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

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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).