5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide

C21H26ClN5O4S — CID 51885694

IUPAC5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
SMILESCn1ccnc1[C@H](NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN5O4S/c1-27-11-10-23-20(27)18(13-6-8-14(22)9-7-13)25-17(28)5-3-2-4-16-19-15(12-32(16,30)31)24-21(29)26-19/h6-11,15-16,18-19H,2-5,12H2,1H3,(H,25,28)(H2,24,26,29)/t15-,16-,18-,19+/m1/s1
InChIKeyREDGLDFJXCDWMG-RWQQGDIJSA-N
MW479.99 g/mol
LogP1.69
Rot. Bonds8

About 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide

5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide (PubChem CID 51885694) has the molecular formula C21H26ClN5O4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
PubChem CID51885694
Molecular FormulaC21H26ClN5O4S
Molecular Weight479.99 g/mol
Exact Mass479.14
IUPAC Name5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
SMILESCn1ccnc1[C@H](NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN5O4S/c1-27-11-10-23-20(27)18(13-6-8-14(22)9-7-13)25-17(28)5-3-2-4-16-19-15(12-32(16,30)31)24-21(29)26-19/h6-11,15-16,18-19H,2-5,12H2,1H3,(H,25,28)(H2,24,26,29)/t15-,16-,18-,19+/m1/s1
InChIKeyREDGLDFJXCDWMG-RWQQGDIJSA-N
XLogP1.69
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]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

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813
5-[(3aR,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pentanamide
CID 25480480
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
CID 43048455
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 25406313
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-cyclohexylurea
CID 110429557
1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36961553
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 25405660
N-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25358696
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide
CID 124721352
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 124787221

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide?
The IUPAC name of 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide (CID 51885694) is 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide?
The canonical SMILES for 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide is Cn1ccnc1[C@H](NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide?
The InChIKey is REDGLDFJXCDWMG-RWQQGDIJSA-N. The full InChI is InChI=1S/C21H26ClN5O4S/c1-27-11-10-23-20(27)18(13-6-8-14(22)9-7-13)25-17(28)5-3-2-4-16-19-15(12-32(16,30)31)24-21(29)26-19/h6-11,15-16,18-19H,2-5,12H2,1H3,(H,25,28)(H2,24,26,29)/t15-,16-,18-,19+/m1/s1.
What are the key properties of 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide?
5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide has a molecular weight of 479.99 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]pentanamide is sourced from PubChem (CID 51885694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).