3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane

C17H30N2S — CID 64871839

IUPAC3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane
SMILESCCc1ccc(CN2CC(CC)(CC)NCCC2C)s1
InChIInChI=1S/C17H30N2S/c1-5-15-8-9-16(20-15)12-19-13-17(6-2,7-3)18-11-10-14(19)4/h8-9,14,18H,5-7,10-13H2,1-4H3
InChIKeyYUUBTOOYCHLSAC-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.05
Rot. Bonds5

About 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane

3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane (PubChem CID 64871839) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane
PubChem CID64871839
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane
SMILESCCc1ccc(CN2CC(CC)(CC)NCCC2C)s1
InChIInChI=1S/C17H30N2S/c1-5-15-8-9-16(20-15)12-19-13-17(6-2,7-3)18-11-10-14(19)4/h8-9,14,18H,5-7,10-13H2,1-4H3
InChIKeyYUUBTOOYCHLSAC-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane (CID 64871839) is 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane is CCc1ccc(CN2CC(CC)(CC)NCCC2C)s1.
What is the InChIKey of 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane?
The InChIKey is YUUBTOOYCHLSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-5-15-8-9-16(20-15)12-19-13-17(6-2,7-3)18-11-10-14(19)4/h8-9,14,18H,5-7,10-13H2,1-4H3.
What are the key properties of 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane?
3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane has a molecular weight of 294.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 64871839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).