1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane

C17H20ClFN2OS — CID 3787615

IUPAC1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1F
InChIInChI=1S/C17H20ClFN2OS/c1-22-14-4-3-12(11-13(14)19)17(15-5-6-16(18)23-15)21-9-2-7-20-8-10-21/h3-6,11,17,20H,2,7-10H2,1H3
InChIKeyGZFNYUSXPFJDEJ-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.93
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane

1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3787615) has the molecular formula C17H20ClFN2OS and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3787615
Molecular FormulaC17H20ClFN2OS
Molecular Weight354.88 g/mol
Exact Mass354.10
IUPAC Name1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1F
InChIInChI=1S/C17H20ClFN2OS/c1-22-14-4-3-12(11-13(14)19)17(15-5-6-16(18)23-15)21-9-2-7-20-8-10-21/h3-6,11,17,20H,2,7-10H2,1H3
InChIKeyGZFNYUSXPFJDEJ-UHFFFAOYSA-N
XLogP3.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3501372
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperazine
CID 3435516
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171179364
1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 171179318
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride
CID 171181189
1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4317657
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171175915
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]piperazine
CID 171179683

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane (CID 3787615) is 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1F.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is GZFNYUSXPFJDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2OS/c1-22-14-4-3-12(11-13(14)19)17(15-5-6-16(18)23-15)21-9-2-7-20-8-10-21/h3-6,11,17,20H,2,7-10H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane?
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 354.88 g/mol, XLogP of 3.93, 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)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3787615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).