3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide

C21H32N6O4S2 — CID 101084103

IUPAC3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide
SMILESO=C(CCOC1CSSCC1OCCC(=O)NCCn1ccnc1)NCCCn1ccnc1
InChIInChI=1S/C21H32N6O4S2/c28-20(24-4-1-8-26-9-5-22-16-26)2-12-30-18-14-32-33-15-19(18)31-13-3-21(29)25-7-11-27-10-6-23-17-27/h5-6,9-10,16-19H,1-4,7-8,11-15H2,(H,24,28)(H,25,29)
InChIKeyABRWSZLBPIGFHY-UHFFFAOYSA-N
MW496.66 g/mol
LogP1.35
Rot. Bonds15

About 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide

3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide (PubChem CID 101084103) has the molecular formula C21H32N6O4S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide
PubChem CID101084103
Molecular FormulaC21H32N6O4S2
Molecular Weight496.66 g/mol
Exact Mass496.19
IUPAC Name3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide
SMILESO=C(CCOC1CSSCC1OCCC(=O)NCCn1ccnc1)NCCCn1ccnc1
InChIInChI=1S/C21H32N6O4S2/c28-20(24-4-1-8-26-9-5-22-16-26)2-12-30-18-14-32-33-15-19(18)31-13-3-21(29)25-7-11-27-10-6-23-17-27/h5-6,9-10,16-19H,1-4,7-8,11-15H2,(H,24,28)(H,25,29)
InChIKeyABRWSZLBPIGFHY-UHFFFAOYSA-N
XLogP1.35
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethoxy)propanamide
CID 86990220
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
3-(ethylamino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 62833387
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
3-cyclopentyl-N-(2-imidazol-1-ylethyl)propanamide
CID 47020069
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
N-(2-aminoethyl)-5-[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]-4,4-bis[[3-(3-imidazol-1-ylpropylamino)-3-oxopropoxy]methyl]pentanamide
CID 25026789
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
3-(2-aminophenyl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 43309055

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide?
The IUPAC name of 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide (CID 101084103) is 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide.
What is the SMILES notation for 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide?
The canonical SMILES for 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide is O=C(CCOC1CSSCC1OCCC(=O)NCCn1ccnc1)NCCCn1ccnc1.
What is the InChIKey of 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide?
The InChIKey is ABRWSZLBPIGFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4S2/c28-20(24-4-1-8-26-9-5-22-16-26)2-12-30-18-14-32-33-15-19(18)31-13-3-21(29)25-7-11-27-10-6-23-17-27/h5-6,9-10,16-19H,1-4,7-8,11-15H2,(H,24,28)(H,25,29).
What are the key properties of 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide?
3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide has a molecular weight of 496.66 g/mol, XLogP of 1.35, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(2-imidazol-1-ylethylamino)-3-oxopropoxy]dithian-4-yl]oxy-N-(3-imidazol-1-ylpropyl)propanamide is sourced from PubChem (CID 101084103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).