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

C23H25ClN2OS — CID 3795026

IUPAC1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESClc1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCCNCC2)s1
InChIInChI=1S/C23H25ClN2OS/c24-22-12-11-21(28-22)23(26-15-4-13-25-14-16-26)19-7-9-20(10-8-19)27-17-18-5-2-1-3-6-18/h1-3,5-12,23,25H,4,13-17H2
InChIKeyNDSZZEKFTLOCPJ-UHFFFAOYSA-N
MW412.99 g/mol
LogP5.37
Rot. Bonds6

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

1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3795026) has the molecular formula C23H25ClN2OS and a molecular weight of 412.99 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3795026
Molecular FormulaC23H25ClN2OS
Molecular Weight412.99 g/mol
Exact Mass412.14
IUPAC Name1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESClc1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCCNCC2)s1
InChIInChI=1S/C23H25ClN2OS/c24-22-12-11-21(28-22)23(26-15-4-13-25-14-16-26)19-7-9-20(10-8-19)27-17-18-5-2-1-3-6-18/h1-3,5-12,23,25H,4,13-17H2
InChIKeyNDSZZEKFTLOCPJ-UHFFFAOYSA-N
XLogP5.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3704373
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712
1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4317657
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763713
1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
CID 4015812
1-[(2,4-dichlorophenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3779919
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(S)-(5-chlorothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176675
1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3767577
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 3795026) is 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane is Clc1ccc(C(c2ccc(OCc3ccccc3)cc2)N2CCCNCC2)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is NDSZZEKFTLOCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2OS/c24-22-12-11-21(28-22)23(26-15-4-13-25-14-16-26)19-7-9-20(10-8-19)27-17-18-5-2-1-3-6-18/h1-3,5-12,23,25H,4,13-17H2.
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 412.99 g/mol, XLogP of 5.37, 6 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-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3795026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).