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

C14H24N2S — CID 64872068

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCCc1ccc(CN2CCCNC(C)(C)C2)s1
InChIInChI=1S/C14H24N2S/c1-4-12-6-7-13(17-12)10-16-9-5-8-15-14(2,3)11-16/h6-7,15H,4-5,8-11H2,1-3H3
InChIKeyTZWYQDPNZGEMBC-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.88
Rot. Bonds3

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

1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane (PubChem CID 64872068) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
PubChem CID64872068
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCCc1ccc(CN2CCCNC(C)(C)C2)s1
InChIInChI=1S/C14H24N2S/c1-4-12-6-7-13(17-12)10-16-9-5-8-15-14(2,3)11-16/h6-7,15H,4-5,8-11H2,1-3H3
InChIKeyTZWYQDPNZGEMBC-UHFFFAOYSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane (CID 64872068) is 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane is CCc1ccc(CN2CCCNC(C)(C)C2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The InChIKey is TZWYQDPNZGEMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-4-12-6-7-13(17-12)10-16-9-5-8-15-14(2,3)11-16/h6-7,15H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane?
1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane has a molecular weight of 252.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64872068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).