8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide

C27H38F3N3O3S — CID 167561548

IUPAC8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide
SMILESCC(C)c1cc(NC(=O)CCCCCCC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H38F3N3O3S/c1-17(2)18-13-19(27(28,29)30)15-20(14-18)31-24(35)12-6-4-3-5-9-21(34)10-7-8-11-23-25-22(16-37-23)32-26(36)33-25/h13-15,17,22-23,25H,3-12,16H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyDSJOMPMMJDGRNC-UHFFFAOYSA-N
MW541.68 g/mol
LogP6.40
Rot. Bonds14

About 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide

8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide (PubChem CID 167561548) has the molecular formula C27H38F3N3O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide.

Molecular Properties

Compound Name8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide
PubChem CID167561548
Molecular FormulaC27H38F3N3O3S
Molecular Weight541.68 g/mol
Exact Mass541.26
IUPAC Name8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide
SMILESCC(C)c1cc(NC(=O)CCCCCCC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H38F3N3O3S/c1-17(2)18-13-19(27(28,29)30)15-20(14-18)31-24(35)12-6-4-3-5-9-21(34)10-7-8-11-23-25-22(16-37-23)32-26(36)33-25/h13-15,17,22-23,25H,3-12,16H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyDSJOMPMMJDGRNC-UHFFFAOYSA-N
XLogP6.40
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.40
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'}

Analyze 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide with MolForge

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Related Compounds

N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 146568995
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(1-aminoethyl)phenyl]pentanamide
CID 165340874
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 95397007
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308
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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
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,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1H-indol-5-yl)pentanamide
CID 124505750
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564

Frequently Asked Questions

What is the IUPAC name of 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide?
The IUPAC name of 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide (CID 167561548) is 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide.
What is the SMILES notation for 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide?
The canonical SMILES for 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide is CC(C)c1cc(NC(=O)CCCCCCC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(F)(F)F)c1.
What is the InChIKey of 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide?
The InChIKey is DSJOMPMMJDGRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O3S/c1-17(2)18-13-19(27(28,29)30)15-20(14-18)31-24(35)12-6-4-3-5-9-21(34)10-7-8-11-23-25-22(16-37-23)32-26(36)33-25/h13-15,17,22-23,25H,3-12,16H2,1-2H3,(H,31,35)(H2,32,33,36).
What are the key properties of 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide?
8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide has a molecular weight of 541.68 g/mol, XLogP of 6.40, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-propan-2-yl-5-(trifluoromethyl)phenyl]dodecanamide is sourced from PubChem (CID 167561548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).