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

C17H21ClN2S2 — CID 4317657

IUPAC1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
SMILESCSc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1
InChIInChI=1S/C17H21ClN2S2/c1-21-14-5-3-13(4-6-14)17(15-7-8-16(18)22-15)20-11-2-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3
InChIKeyPUBIJYVEMVNCHD-UHFFFAOYSA-N
MW352.96 g/mol
LogP4.51
Rot. Bonds4

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

1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane (PubChem CID 4317657) has the molecular formula C17H21ClN2S2 and a molecular weight of 352.96 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
PubChem CID4317657
Molecular FormulaC17H21ClN2S2
Molecular Weight352.96 g/mol
Exact Mass352.08
IUPAC Name1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
SMILESCSc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1
InChIInChI=1S/C17H21ClN2S2/c1-21-14-5-3-13(4-6-14)17(15-7-8-16(18)22-15)20-11-2-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3
InChIKeyPUBIJYVEMVNCHD-UHFFFAOYSA-N
XLogP4.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.96
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(4-methylsulfanylphenyl)-(5-methylthiophen-2-yl)methyl]piperazine
CID 3347906
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3787615
1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
CID 4015812
1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4585079
1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3795026
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 171179318
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171175915
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171179364
1-[(S)-(5-chlorothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176675

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane (CID 4317657) is 1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane is CSc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The InChIKey is PUBIJYVEMVNCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S2/c1-21-14-5-3-13(4-6-14)17(15-7-8-16(18)22-15)20-11-2-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane has a molecular weight of 352.96 g/mol, XLogP of 4.51, 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)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4317657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).