3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane

C16H28N2S — CID 64869919

IUPAC3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCCc1ccc(CN2CCCNC(C(C)(C)C)C2)s1
InChIInChI=1S/C16H28N2S/c1-5-13-7-8-14(19-13)11-18-10-6-9-17-15(12-18)16(2,3)4/h7-8,15,17H,5-6,9-12H2,1-4H3
InChIKeyTZHWMDOTNYXVSV-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.52
Rot. Bonds3

About 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane

3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 64869919) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID64869919
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCCc1ccc(CN2CCCNC(C(C)(C)C)C2)s1
InChIInChI=1S/C16H28N2S/c1-5-13-7-8-14(19-13)11-18-10-6-9-17-15(12-18)16(2,3)4/h7-8,15,17H,5-6,9-12H2,1-4H3
InChIKeyTZHWMDOTNYXVSV-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64872293
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 24704411
3-butan-2-yl-1-[(5-ethylthiophen-2-yl)methyl]piperazine
CID 64831519
1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870115
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
CID 106733350
1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64872068
3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 64869758
3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 64870113
1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64869722
3-tert-butyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane
CID 64869318
3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane
CID 64872286

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane (CID 64869919) is 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane is CCc1ccc(CN2CCCNC(C(C)(C)C)C2)s1.
What is the InChIKey of 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is TZHWMDOTNYXVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-5-13-7-8-14(19-13)11-18-10-6-9-17-15(12-18)16(2,3)4/h7-8,15,17H,5-6,9-12H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 280.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64869919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).