1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane

C17H21FN2OS — CID 3501372

IUPAC1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(C(c2cccs2)N2CCCNCC2)cc1F
InChIInChI=1S/C17H21FN2OS/c1-21-15-6-5-13(12-14(15)18)17(16-4-2-11-22-16)20-9-3-7-19-8-10-20/h2,4-6,11-12,17,19H,3,7-10H2,1H3
InChIKeyHDIFUSRBDBDKAW-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.28
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane

1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 3501372) has the molecular formula C17H21FN2OS and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID3501372
Molecular FormulaC17H21FN2OS
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(C(c2cccs2)N2CCCNCC2)cc1F
InChIInChI=1S/C17H21FN2OS/c1-21-15-6-5-13(12-14(15)18)17(16-4-2-11-22-16)20-9-3-7-19-8-10-20/h2,4-6,11-12,17,19H,3,7-10H2,1H3
InChIKeyHDIFUSRBDBDKAW-UHFFFAOYSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-thiophen-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10714695
[(4-Methoxyphenyl)methyl][1-(thiophen-2-yl)propan-2-yl]amine
CID 4868415
2-methyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine;hydrochloride
CID 6460614
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 4827045
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-thiophen-3-ylpropanamide
CID 16326480
1-[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]-N-[(2-methoxythiophen-3-yl)methyl]methanamine;hydrochloride
CID 137642593
1-[(1S,2S)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 137646603
1-[(1R,2R)-2-(5-fluoro-2-methoxyphenyl)cyclopropyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 137653140
1-[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]-N-[(3-methoxythiophen-2-yl)methyl]methanamine;hydrochloride
CID 137657310
[2-(4-Methoxy-phenyl)-ethyl]-(3-methyl-thiophen-2-ylmethyl)-amine
CID 6473116
4-(4-Methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 2736769
US11401270, Example 122
CID 142566937

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 3501372) is 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane is COc1ccc(C(c2cccs2)N2CCCNCC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is HDIFUSRBDBDKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2OS/c1-21-15-6-5-13(12-14(15)18)17(16-4-2-11-22-16)20-9-3-7-19-8-10-20/h2,4-6,11-12,17,19H,3,7-10H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 320.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3501372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).