1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane

C17H23N3S — CID 3808021

IUPAC1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cccs2)N2CCCNCC2)nc1
InChIInChI=1S/C17H23N3S/c1-2-14-6-7-15(19-13-14)17(16-5-3-12-21-16)20-10-4-8-18-9-11-20/h3,5-7,12-13,17-18H,2,4,8-11H2,1H3
InChIKeyCOOZINXKLMNFOM-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.09
Rot. Bonds4

About 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane

1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 3808021) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID3808021
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cccs2)N2CCCNCC2)nc1
InChIInChI=1S/C17H23N3S/c1-2-14-6-7-15(19-13-14)17(16-5-3-12-21-16)20-10-4-8-18-9-11-20/h3,5-7,12-13,17-18H,2,4,8-11H2,1H3
InChIKeyCOOZINXKLMNFOM-UHFFFAOYSA-N
XLogP3.09
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3812921
1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3783871
1-[(S)-pyridin-2-yl(thiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171287163
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 5096887
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492
1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3756282
1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3668606
1-[(S)-(4-ethoxyphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171287098
1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3844646
1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3732221
1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171289046

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 3808021) is 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane is CCc1ccc(C(c2cccs2)N2CCCNCC2)nc1.
What is the InChIKey of 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is COOZINXKLMNFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-14-6-7-15(19-13-14)17(16-5-3-12-21-16)20-10-4-8-18-9-11-20/h3,5-7,12-13,17-18H,2,4,8-11H2,1H3.
What are the key properties of 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 301.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3808021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).