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

C15H25ClN2S — CID 64943819

IUPAC3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane
SMILESCCC(C)C1CN(C(C)c2ccc(Cl)s2)CCCN1
InChIInChI=1S/C15H25ClN2S/c1-4-11(2)13-10-18(9-5-8-17-13)12(3)14-6-7-15(16)19-14/h6-7,11-13,17H,4-5,8-10H2,1-3H3
InChIKeyWTBGNVZUUHPIJA-UHFFFAOYSA-N
MW300.90 g/mol
LogP4.17
Rot. Bonds4

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

3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane (PubChem CID 64943819) has the molecular formula C15H25ClN2S and a molecular weight of 300.90 g/mol. Its IUPAC name is 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane
PubChem CID64943819
Molecular FormulaC15H25ClN2S
Molecular Weight300.90 g/mol
Exact Mass300.14
IUPAC Name3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane
SMILESCCC(C)C1CN(C(C)c2ccc(Cl)s2)CCCN1
InChIInChI=1S/C15H25ClN2S/c1-4-11(2)13-10-18(9-5-8-17-13)12(3)14-6-7-15(16)19-14/h6-7,11-13,17H,4-5,8-10H2,1-3H3
InChIKeyWTBGNVZUUHPIJA-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 64942482
3-butan-2-yl-1-(1-thiophen-3-ylethyl)-1,4-diazepane
CID 64950770
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 64943840
1-[1-(5-chlorothiophen-2-yl)ethyl]piperidin-3-amine
CID 61297752
3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
CID 64942847
3-butan-2-yl-1-(3-methylpentan-2-yl)-1,4-diazepane
CID 64943810
1-[1-(5-chlorothiophen-2-yl)ethyl]piperazine
CID 61057830
1-[1-(5-methylthiophen-2-yl)ethyl]-3-propyl-1,4-diazepane
CID 64942657
N-[[1-[1-(5-chlorothiophen-2-yl)ethyl]piperidin-3-yl]methyl]propan-2-amine
CID 63240776
3-butan-2-yl-1-[1-(2,4-dichlorophenyl)ethyl]piperazine
CID 64924861
N-[[1-[1-(5-chlorothiophen-2-yl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62513257
1-[1-(5-chlorothiophen-2-yl)ethyl]-3,5-dimethylpiperazine
CID 63862940

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane (CID 64943819) is 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane is CCC(C)C1CN(C(C)c2ccc(Cl)s2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane?
The InChIKey is WTBGNVZUUHPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2S/c1-4-11(2)13-10-18(9-5-8-17-13)12(3)14-6-7-15(16)19-14/h6-7,11-13,17H,4-5,8-10H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane?
3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane has a molecular weight of 300.90 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[1-(5-chlorothiophen-2-yl)ethyl]-1,4-diazepane is sourced from PubChem (CID 64943819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).