5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide

C21H31N3O4S — CID 55934663

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1OC
InChIInChI=1S/C21H31N3O4S/c1-24(11-10-14-8-9-16(27-2)17(12-14)28-3)19(25)7-5-4-6-18-20-15(13-29-18)22-21(26)23-20/h8-9,12,15,18,20H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/t15-,18-,20-/m0/s1
InChIKeyFWNAWRYXUADLSF-QSFXBCCZSA-N
MW421.56 g/mol
LogP2.43
Rot. Bonds10

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide (PubChem CID 55934663) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
PubChem CID55934663
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1OC
InChIInChI=1S/C21H31N3O4S/c1-24(11-10-14-8-9-16(27-2)17(12-14)28-3)19(25)7-5-4-6-18-20-15(13-29-18)22-21(26)23-20/h8-9,12,15,18,20H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/t15-,18-,20-/m0/s1
InChIKeyFWNAWRYXUADLSF-QSFXBCCZSA-N
XLogP2.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 22942189
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-amino-4-methylpentyl)-N-methylpentanamide
CID 119659733
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
4-[5-oxo-6-(4-sulfanylphenyl)hexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 58572222
2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-propylamino]acetic acid
CID 119204798
tritio 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 59921588
[3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 102160114
5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide
CID 169034818
2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium
CID 88902611
(3aS,4S,6aR)-4-[9-(2-methoxyethoxy)-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 158856293

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide (CID 55934663) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide is COc1ccc(CCN(C)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1OC.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide?
The InChIKey is FWNAWRYXUADLSF-QSFXBCCZSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-24(11-10-14-8-9-16(27-2)17(12-14)28-3)19(25)7-5-4-6-18-20-15(13-29-18)22-21(26)23-20/h8-9,12,15,18,20H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/t15-,18-,20-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide has a molecular weight of 421.56 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide is sourced from PubChem (CID 55934663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).