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

C19H25ClN2OS — CID 3526751

IUPAC1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cc(Cl)ccc2OC)N2CCCNCC2)s1
InChIInChI=1S/C19H25ClN2OS/c1-3-15-6-8-18(24-15)19(22-11-4-9-21-10-12-22)16-13-14(20)5-7-17(16)23-2/h5-8,13,19,21H,3-4,9-12H2,1-2H3
InChIKeyRTSLBVSQFSGAJF-UHFFFAOYSA-N
MW364.94 g/mol
LogP4.36
Rot. Bonds5

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

1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 3526751) has the molecular formula C19H25ClN2OS and a molecular weight of 364.94 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID3526751
Molecular FormulaC19H25ClN2OS
Molecular Weight364.94 g/mol
Exact Mass364.14
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cc(Cl)ccc2OC)N2CCCNCC2)s1
InChIInChI=1S/C19H25ClN2OS/c1-3-15-6-8-18(24-15)19(22-11-4-9-21-10-12-22)16-13-14(20)5-7-17(16)23-2/h5-8,13,19,21H,3-4,9-12H2,1-2H3
InChIKeyRTSLBVSQFSGAJF-UHFFFAOYSA-N
XLogP4.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.94
LogP ≤ 54.36
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-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3831048
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(5-chloro-2-ethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3374485
2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
CID 5165093
1-[(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]piperazine
CID 3902292
1-[(5-bromo-2-ethoxyphenyl)-(5-chloro-2-methoxyphenyl)methyl]piperazine
CID 5125552
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791524
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3787615
1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
CID 92754399

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane (CID 3526751) is 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane is CCc1ccc(C(c2cc(Cl)ccc2OC)N2CCCNCC2)s1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is RTSLBVSQFSGAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2OS/c1-3-15-6-8-18(24-15)19(22-11-4-9-21-10-12-22)16-13-14(20)5-7-17(16)23-2/h5-8,13,19,21H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 364.94 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 3526751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).