1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane

C15H26N2S — CID 64942657

IUPAC1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(C(C)c2ccc(C)s2)CCCN1
InChIInChI=1S/C15H26N2S/c1-4-6-14-11-17(10-5-9-16-14)13(3)15-8-7-12(2)18-15/h7-8,13-14,16H,4-6,9-11H2,1-3H3
InChIKeyDTNPRFUKICNKHC-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.58
Rot. Bonds4

About 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane

1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane (PubChem CID 64942657) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane
PubChem CID64942657
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(C(C)c2ccc(C)s2)CCCN1
InChIInChI=1S/C15H26N2S/c1-4-6-14-11-17(10-5-9-16-14)13(3)15-8-7-12(2)18-15/h7-8,13-14,16H,4-6,9-11H2,1-3H3
InChIKeyDTNPRFUKICNKHC-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane (CID 64942657) is 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane is CCCC1CN(C(C)c2ccc(C)s2)CCCN1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane?
The InChIKey is DTNPRFUKICNKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-6-14-11-17(10-5-9-16-14)13(3)15-8-7-12(2)18-15/h7-8,13-14,16H,4-6,9-11H2,1-3H3.
What are the key properties of 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane?
1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane has a molecular weight of 266.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 64942657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).