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

C19H25ClN2S — CID 3732982

IUPAC1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCC(C)c1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1
InChIInChI=1S/C19H25ClN2S/c1-14(2)15-4-6-16(7-5-15)19(17-8-9-18(20)23-17)22-12-3-10-21-11-13-22/h4-9,14,19,21H,3,10-13H2,1-2H3
InChIKeyMJRNEAGZZVZLEV-UHFFFAOYSA-N
MW348.94 g/mol
LogP4.91
Rot. Bonds4

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

1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane (PubChem CID 3732982) has the molecular formula C19H25ClN2S and a molecular weight of 348.94 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
PubChem CID3732982
Molecular FormulaC19H25ClN2S
Molecular Weight348.94 g/mol
Exact Mass348.14
IUPAC Name1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCC(C)c1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1
InChIInChI=1S/C19H25ClN2S/c1-14(2)15-4-6-16(7-5-15)19(17-8-9-18(20)23-17)22-12-3-10-21-11-13-22/h4-9,14,19,21H,3,10-13H2,1-2H3
InChIKeyMJRNEAGZZVZLEV-UHFFFAOYSA-N
XLogP4.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.94
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4317657
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470
1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
CID 4015812
1-[(5-bromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 5196811
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3787615
1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3795026
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 171179318
1-[1-(5-chlorothiophen-2-yl)ethyl]piperazine
CID 61057830
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(S)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171175915
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171179364
1-[(S)-(5-chlorothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176675

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane (CID 3732982) is 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane is CC(C)c1ccc(C(c2ccc(Cl)s2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The InChIKey is MJRNEAGZZVZLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2S/c1-14(2)15-4-6-16(7-5-15)19(17-8-9-18(20)23-17)22-12-3-10-21-11-13-22/h4-9,14,19,21H,3,10-13H2,1-2H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane has a molecular weight of 348.94 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3732982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).