1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane

C15H25ClN2S — CID 106043811

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(CCc2ccc(Cl)s2)CCCN1
InChIInChI=1S/C15H25ClN2S/c1-3-15(4-2)12-18(10-5-9-17-15)11-8-13-6-7-14(16)19-13/h6-7,17H,3-5,8-12H2,1-2H3
InChIKeyJXJCIWMEVOZXDZ-UHFFFAOYSA-N
MW300.90 g/mol
LogP3.80
Rot. Bonds5

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane

1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane (PubChem CID 106043811) has the molecular formula C15H25ClN2S and a molecular weight of 300.90 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane
PubChem CID106043811
Molecular FormulaC15H25ClN2S
Molecular Weight300.90 g/mol
Exact Mass300.14
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(CCc2ccc(Cl)s2)CCCN1
InChIInChI=1S/C15H25ClN2S/c1-3-15(4-2)12-18(10-5-9-17-15)11-8-13-6-7-14(16)19-13/h6-7,17H,3-5,8-12H2,1-2H3
InChIKeyJXJCIWMEVOZXDZ-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.90
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane (CID 106043811) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane is CCC1(CC)CN(CCc2ccc(Cl)s2)CCCN1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane?
The InChIKey is JXJCIWMEVOZXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2S/c1-3-15(4-2)12-18(10-5-9-17-15)11-8-13-6-7-14(16)19-13/h6-7,17H,3-5,8-12H2,1-2H3.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane has a molecular weight of 300.90 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3,3-diethyl-1,4-diazepane is sourced from PubChem (CID 106043811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).