1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane

C22H24N2OS — CID 3848563

IUPAC1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
SMILESc1ccc(Oc2cccc(C(c3ccsc3)N3CCCNCC3)c2)cc1
InChIInChI=1S/C22H24N2OS/c1-2-7-20(8-3-1)25-21-9-4-6-18(16-21)22(19-10-15-26-17-19)24-13-5-11-23-12-14-24/h1-4,6-10,15-17,22-23H,5,11-14H2
InChIKeySMIXKPUSSNYKHY-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.93
Rot. Bonds5

About 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane

1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane (PubChem CID 3848563) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
PubChem CID3848563
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
SMILESc1ccc(Oc2cccc(C(c3ccsc3)N3CCCNCC3)c2)cc1
InChIInChI=1S/C22H24N2OS/c1-2-7-20(8-3-1)25-21-9-4-6-18(16-21)22(19-10-15-26-17-19)24-13-5-11-23-12-14-24/h1-4,6-10,15-17,22-23H,5,11-14H2
InChIKeySMIXKPUSSNYKHY-UHFFFAOYSA-N
XLogP4.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)-(3-phenoxyphenyl)methyl]-1,4-diazepane
CID 3745740
1-[(S)-thiophen-3-yl-[3-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171177341
1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3732613
1-[(3-phenoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4209261
1-[(4-methoxyphenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3878375
1-[1-benzothiophen-2-yl-(3-phenoxyphenyl)methyl]piperazine
CID 3909785
1-[(R)-thiophen-3-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179883
1-[thiophen-3-yl-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3815578
1-[(2,4-dichlorophenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3597593
1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3747633
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane (CID 3848563) is 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane is c1ccc(Oc2cccc(C(c3ccsc3)N3CCCNCC3)c2)cc1.
What is the InChIKey of 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The InChIKey is SMIXKPUSSNYKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-2-7-20(8-3-1)25-21-9-4-6-18(16-21)22(19-10-15-26-17-19)24-13-5-11-23-12-14-24/h1-4,6-10,15-17,22-23H,5,11-14H2.
What are the key properties of 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane has a molecular weight of 364.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3848563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).