[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine

C18H25N3OS3 — CID 130358401

IUPAC[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)c2ccc(SCCN3CCCNCC3)cc2)s1
InChIInChI=1S/C18H25N3OS3/c19-14-16-4-7-18(24-16)25(22)17-5-2-15(3-6-17)23-13-12-21-10-1-8-20-9-11-21/h2-7,20H,1,8-14,19H2
InChIKeyISVJVWXJACZIRN-UHFFFAOYSA-N
MW395.62 g/mol
LogP2.76
Rot. Bonds7

About [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine

[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine (PubChem CID 130358401) has the molecular formula C18H25N3OS3 and a molecular weight of 395.62 g/mol. Its IUPAC name is [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine
PubChem CID130358401
Molecular FormulaC18H25N3OS3
Molecular Weight395.62 g/mol
Exact Mass395.12
IUPAC Name[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)c2ccc(SCCN3CCCNCC3)cc2)s1
InChIInChI=1S/C18H25N3OS3/c19-14-16-4-7-18(24-16)25(22)17-5-2-15(3-6-17)23-13-12-21-10-1-8-20-9-11-21/h2-7,20H,1,8-14,19H2
InChIKeyISVJVWXJACZIRN-UHFFFAOYSA-N
XLogP2.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine with MolForge

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Related Compounds

1-[4-[2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 130344885
US10807974, Example 38
CID 130344886
US10807974, Example 41
CID 130344930
US10807974, Example 26
CID 130345069
US10807974, Example 34
CID 130345119
US10807974, Example 27
CID 130358253
US10807974, Example 35
CID 130358400
US10807974, Example 17
CID 130358510
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;trihydrochloride
CID 141671496
2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonyl-N-ethylethanamine;dihydrochloride
CID 155559171
US10807974, Example 37
CID 130358260
US10807974, Example 33
CID 130358270

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine?
The IUPAC name of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine (CID 130358401) is [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine is NCc1ccc(S(=O)c2ccc(SCCN3CCCNCC3)cc2)s1.
What is the InChIKey of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine?
The InChIKey is ISVJVWXJACZIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS3/c19-14-16-4-7-18(24-16)25(22)17-5-2-15(3-6-17)23-13-12-21-10-1-8-20-9-11-21/h2-7,20H,1,8-14,19H2.
What are the key properties of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine?
[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine has a molecular weight of 395.62 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfanyl]phenyl]sulfinylthiophen-2-yl]methanamine is sourced from PubChem (CID 130358401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).