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

C17H21ClN2OS — CID 55829957

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C17H21ClN2OS/c1-21-15-5-3-14(4-6-15)20-10-2-9-19(11-12-20)13-16-7-8-17(18)22-16/h3-8H,2,9-13H2,1H3
InChIKeyOAQYWBWFWZJZKT-UHFFFAOYSA-N
MW336.89 g/mol
LogP4.12
Rot. Bonds4

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

1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane (PubChem CID 55829957) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
PubChem CID55829957
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C17H21ClN2OS/c1-21-15-5-3-14(4-6-15)20-10-2-9-19(11-12-20)13-16-7-8-17(18)22-16/h3-8H,2,9-13H2,1H3
InChIKeyOAQYWBWFWZJZKT-UHFFFAOYSA-N
XLogP4.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane
CID 63388084
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9262183
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 55830213
2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-oxazole
CID 55831124
1-(4-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 3717638
1-(4-methoxyphenyl)piperidine
CID 10130315
4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline
CID 43461620
(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
CID 97003615
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane (CID 55829957) is 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane is COc1ccc(N2CCCN(Cc3ccc(Cl)s3)CC2)cc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The InChIKey is OAQYWBWFWZJZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-21-15-5-3-14(4-6-15)20-10-2-9-19(11-12-20)13-16-7-8-17(18)22-16/h3-8H,2,9-13H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane?
1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane has a molecular weight of 336.89 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 55829957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).