1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane

C17H22ClN3S — CID 3812921

IUPAC1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)nc1
InChIInChI=1S/C17H22ClN3S/c1-2-13-4-5-14(20-12-13)17(15-6-7-16(18)22-15)21-10-3-8-19-9-11-21/h4-7,12,17,19H,2-3,8-11H2,1H3
InChIKeySKQBETXJGYMYND-UHFFFAOYSA-N
MW335.90 g/mol
LogP3.74
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane

1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 3812921) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID3812921
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)nc1
InChIInChI=1S/C17H22ClN3S/c1-2-13-4-5-14(20-12-13)17(15-6-7-16(18)22-15)21-10-3-8-19-9-11-21/h4-7,12,17,19H,2-3,8-11H2,1H3
InChIKeySKQBETXJGYMYND-UHFFFAOYSA-N
XLogP3.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3808021
1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
CID 4015812
1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982
1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3783871
1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4317657
1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3795026
1-[1-(5-chlorothiophen-2-yl)propyl]piperazine
CID 82294535
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
1-[(R)-(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 92754745
1-[(1S)-1-(5-chlorothiophen-2-yl)-2-fluoroethyl]piperazine
CID 131442620
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3787615
1-[1-(5-chlorothiophen-2-yl)ethyl]piperazine
CID 61057830

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane (CID 3812921) is 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane is CCc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)nc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is SKQBETXJGYMYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3S/c1-2-13-4-5-14(20-12-13)17(15-6-7-16(18)22-15)21-10-3-8-19-9-11-21/h4-7,12,17,19H,2-3,8-11H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane?
1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 335.90 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3812921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).