4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide

C21H30N4O2S3 — CID 145352708

IUPAC4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(CCSc2ccc(S(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C21H30N4O2S3/c1-2-23-21(26)25-11-3-10-24(12-13-25)14-15-28-17-4-7-19(8-5-17)30(27)20-9-6-18(16-22)29-20/h4-9H,2-3,10-16,22H2,1H3,(H,23,26)
InChIKeyFDYSQMKRTZARCW-UHFFFAOYSA-N
MW466.70 g/mol
LogP3.20
Rot. Bonds8

About 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 145352708) has the molecular formula C21H30N4O2S3 and a molecular weight of 466.70 g/mol. Its IUPAC name is 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID145352708
Molecular FormulaC21H30N4O2S3
Molecular Weight466.70 g/mol
Exact Mass466.15
IUPAC Name4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(CCSc2ccc(S(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C21H30N4O2S3/c1-2-23-21(26)25-11-3-10-24(12-13-25)14-15-28-17-4-7-19(8-5-17)30(27)20-9-6-18(16-22)29-20/h4-9H,2-3,10-16,22H2,1H3,(H,23,26)
InChIKeyFDYSQMKRTZARCW-UHFFFAOYSA-N
XLogP3.20
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.70
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 35
CID 130358400
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;trihydrochloride
CID 141671496
4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide
CID 155540701
US10807974, Example 37
CID 130358260
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
CID 138618906
N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 53016486
3-(phenylsulfonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71805619
5-[(1S)-1-(benzenesulfonyl)ethyl]-4-ethyl-3-(thiophen-2-ylmethyl)-1H-imidazol-2-one
CID 1482667
4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 33421738
4-(4-fluorophenyl)sulfonyl-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 33796857

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 145352708) is 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(CCSc2ccc(S(=O)c3ccc(CN)s3)cc2)CC1.
What is the InChIKey of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is FDYSQMKRTZARCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S3/c1-2-23-21(26)25-11-3-10-24(12-13-25)14-15-28-17-4-7-19(8-5-17)30(27)20-9-6-18(16-22)29-20/h4-9H,2-3,10-16,22H2,1H3,(H,23,26).
What are the key properties of 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 466.70 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 145352708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).