5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide

C23H40N6O4S — CID 137390160

IUPAC5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide
SMILESCCCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@]3(C)NC(=O)N[C@]23C)nn1
InChIInChI=1S/C23H40N6O4S/c1-4-7-18-16-29(28-27-18)11-13-33-15-14-32-12-10-24-20(30)9-6-5-8-19-23(3)22(2,17-34-19)25-21(31)26-23/h16,19H,4-15,17H2,1-3H3,(H,24,30)(H2,25,26,31)/t19-,22-,23+/m0/s1
InChIKeyPHYXUYZEKGNGGV-AJSBUHFISA-N
MW496.68 g/mol
LogP1.89
Rot. Bonds16

About 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 137390160) has the molecular formula C23H40N6O4S and a molecular weight of 496.68 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide
PubChem CID137390160
Molecular FormulaC23H40N6O4S
Molecular Weight496.68 g/mol
Exact Mass496.28
IUPAC Name5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide
SMILESCCCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@]3(C)NC(=O)N[C@]23C)nn1
InChIInChI=1S/C23H40N6O4S/c1-4-7-18-16-29(28-27-18)11-13-33-15-14-32-12-10-24-20(30)9-6-5-8-19-23(3)22(2,17-34-19)25-21(31)26-23/h16,19H,4-15,17H2,1-3H3,(H,24,30)(H2,25,26,31)/t19-,22-,23+/m0/s1
InChIKeyPHYXUYZEKGNGGV-AJSBUHFISA-N
XLogP1.89
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide 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

tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 142512451
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pentanamide
CID 138549237
6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 155148460
2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid
CID 155267664
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
[(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
CID 170048066
3-methyl-N-[2-[2-[2-[2-[2-[4-(5-methylhexyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 169018887
N-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethyl]acetamide
CID 156664422
N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 146512758
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 172599716
N-[2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]pentanamide
CID 158343037

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide (CID 137390160) is 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide is CCCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@]3(C)NC(=O)N[C@]23C)nn1.
What is the InChIKey of 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is PHYXUYZEKGNGGV-AJSBUHFISA-N. The full InChI is InChI=1S/C23H40N6O4S/c1-4-7-18-16-29(28-27-18)11-13-33-15-14-32-12-10-24-20(30)9-6-5-8-19-23(3)22(2,17-34-19)25-21(31)26-23/h16,19H,4-15,17H2,1-3H3,(H,24,30)(H2,25,26,31)/t19-,22-,23+/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide?
5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 496.68 g/mol, XLogP of 1.89, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 137390160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).