N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C16H20FN3O4S — CID 42926787

IUPACN-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=C(CCCCC1C2NC(=O)NC2CS1(=O)=O)Nc1cccc(F)c1
InChIInChI=1S/C16H20FN3O4S/c17-10-4-3-5-11(8-10)18-14(21)7-2-1-6-13-15-12(9-25(13,23)24)19-16(22)20-15/h3-5,8,12-13,15H,1-2,6-7,9H2,(H,18,21)(H2,19,20,22)
InChIKeyMJZVKPHPVLUFGI-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.17
Rot. Bonds6

About N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 42926787) has the molecular formula C16H20FN3O4S and a molecular weight of 369.42 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID42926787
Molecular FormulaC16H20FN3O4S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC NameN-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESO=C(CCCCC1C2NC(=O)NC2CS1(=O)=O)Nc1cccc(F)c1
InChIInChI=1S/C16H20FN3O4S/c17-10-4-3-5-11(8-10)18-14(21)7-2-1-6-13-15-12(9-25(13,23)24)19-16(22)20-15/h3-5,8,12-13,15H,1-2,6-7,9H2,(H,18,21)(H2,19,20,22)
InChIKeyMJZVKPHPVLUFGI-UHFFFAOYSA-N
XLogP1.17
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-bromo-3-(trifluoromethyl)phenyl]pentanamide
CID 124736839
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-chloro-4-methylphenyl)pentanamide
CID 124742033
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
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide
CID 129419906
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
N-cyclopentyl-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926805
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 4182223
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoic acid
CID 119219530
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
tert-butyl N-[6-[5-[(3aS,4S)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 59583716
2-[(1,1-dioxothian-4-yl)amino]-N-(3-fluorophenyl)acetamide
CID 43615218

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 42926787) is N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1C2NC(=O)NC2CS1(=O)=O)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is MJZVKPHPVLUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4S/c17-10-4-3-5-11(8-10)18-14(21)7-2-1-6-13-15-12(9-25(13,23)24)19-16(22)20-15/h3-5,8,12-13,15H,1-2,6-7,9H2,(H,18,21)(H2,19,20,22).
What are the key properties of N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 369.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 42926787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).