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

C19H26N2OS — CID 3831048

IUPAC1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2ccccc2OC)N2CCCNCC2)s1
InChIInChI=1S/C19H26N2OS/c1-3-15-9-10-18(23-15)19(21-13-6-11-20-12-14-21)16-7-4-5-8-17(16)22-2/h4-5,7-10,19-20H,3,6,11-14H2,1-2H3
InChIKeyBMIAOQCTYDNAQN-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.70
Rot. Bonds5

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

1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3831048) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID3831048
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2ccccc2OC)N2CCCNCC2)s1
InChIInChI=1S/C19H26N2OS/c1-3-15-9-10-18(23-15)19(21-13-6-11-20-12-14-21)16-7-4-5-8-17(16)22-2/h4-5,7-10,19-20H,3,6,11-14H2,1-2H3
InChIKeyBMIAOQCTYDNAQN-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3501373
1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3526751
1-[(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]piperazine
CID 3902292
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689
1-[1-benzothiophen-2-yl-(2-methoxyphenyl)methyl]piperazine
CID 3469669
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3800936
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3815507
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3704373
1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3742611
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane (CID 3831048) is 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane is CCc1ccc(C(c2ccccc2OC)N2CCCNCC2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is BMIAOQCTYDNAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-3-15-9-10-18(23-15)19(21-13-6-11-20-12-14-21)16-7-4-5-8-17(16)22-2/h4-5,7-10,19-20H,3,6,11-14H2,1-2H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane?
1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 330.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3831048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).