1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane

C24H28N2OS — CID 3747633

IUPAC1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCc1csc(C(c2cccc(OCc3ccccc3)c2)N2CCCNCC2)c1
InChIInChI=1S/C24H28N2OS/c1-19-15-23(28-18-19)24(26-13-6-11-25-12-14-26)21-9-5-10-22(16-21)27-17-20-7-3-2-4-8-20/h2-5,7-10,15-16,18,24-25H,6,11-14,17H2,1H3
InChIKeyRUFVRVDRSACBLH-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.02
Rot. Bonds6

About 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane

1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3747633) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3747633
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCc1csc(C(c2cccc(OCc3ccccc3)c2)N2CCCNCC2)c1
InChIInChI=1S/C24H28N2OS/c1-19-15-23(28-18-19)24(26-13-6-11-25-12-14-26)21-9-5-10-22(16-21)27-17-20-7-3-2-4-8-20/h2-5,7-10,15-16,18,24-25H,6,11-14,17H2,1H3
InChIKeyRUFVRVDRSACBLH-UHFFFAOYSA-N
XLogP5.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3504190
1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane
CID 3770169
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperazine
CID 4209262
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
CID 3845294
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974
1-[(1R)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propyl]piperazine
CID 171293821
1-[1,3-benzodioxol-5-yl-(4-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 3833825
1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3795026
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[(3-phenoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3848563
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3625591

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 3747633) is 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane is Cc1csc(C(c2cccc(OCc3ccccc3)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is RUFVRVDRSACBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-19-15-23(28-18-19)24(26-13-6-11-25-12-14-26)21-9-5-10-22(16-21)27-17-20-7-3-2-4-8-20/h2-5,7-10,15-16,18,24-25H,6,11-14,17H2,1H3.
What are the key properties of 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 392.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3747633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).