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

C16H19ClFN3O4S — CID 42926799

IUPACN-(2-chloro-4-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)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFN3O4S/c17-10-7-9(18)5-6-11(10)19-14(22)4-2-1-3-13-15-12(8-26(13,24)25)20-16(23)21-15/h5-7,12-13,15H,1-4,8H2,(H,19,22)(H2,20,21,23)
InChIKeyGZTHCRMASPJMQY-UHFFFAOYSA-N
MW403.86 g/mol
LogP1.83
Rot. Bonds6

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

N-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 42926799) has the molecular formula C16H19ClFN3O4S and a molecular weight of 403.86 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID42926799
Molecular FormulaC16H19ClFN3O4S
Molecular Weight403.86 g/mol
Exact Mass403.08
IUPAC NameN-(2-chloro-4-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)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFN3O4S/c17-10-7-9(18)5-6-11(10)19-14(22)4-2-1-3-13-15-12(8-26(13,24)25)20-16(23)21-15/h5-7,12-13,15H,1-4,8H2,(H,19,22)(H2,20,21,23)
InChIKeyGZTHCRMASPJMQY-UHFFFAOYSA-N
XLogP1.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 51.83
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

N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926787
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-fluorophenyl)methyl]pentanamide
CID 129420096
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-[4-(trifluoromethoxy)phenyl]pentanamide
CID 124787221
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-cyclopentyl-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926805
6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 126576512
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide
CID 40873336
5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-chloro-2-fluorophenyl)pentanamide
CID 100886693
(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
N-(2-chloro-4-fluorophenyl)-3-(cyclopropylamino)propanamide
CID 54920451

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-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-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 42926799) is N-(2-chloro-4-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-(2-chloro-4-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-(2-chloro-4-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)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is GZTHCRMASPJMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O4S/c17-10-7-9(18)5-6-11(10)19-14(22)4-2-1-3-13-15-12(8-26(13,24)25)20-16(23)21-15/h5-7,12-13,15H,1-4,8H2,(H,19,22)(H2,20,21,23).
What are the key properties of N-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-(2-chloro-4-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 403.86 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-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 42926799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).