5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide

C21H28N4O4S — CID 35388303

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
SMILESCOc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1N1CCCC1=O
InChIInChI=1S/C21H28N4O4S/c1-29-16-9-8-13(11-15(16)25-10-4-7-19(25)27)22-18(26)6-3-2-5-17-20-14(12-30-17)23-21(28)24-20/h8-9,11,14,17,20H,2-7,10,12H2,1H3,(H,22,26)(H2,23,24,28)/t14-,17-,20-/m0/s1
InChIKeyQISNGVVRORPBDK-VHFSOBRXSA-N
MW432.55 g/mol
LogP2.49
Rot. Bonds8

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide (PubChem CID 35388303) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 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-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
PubChem CID35388303
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
SMILESCOc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1N1CCCC1=O
InChIInChI=1S/C21H28N4O4S/c1-29-16-9-8-13(11-15(16)25-10-4-7-19(25)27)22-18(26)6-3-2-5-17-20-14(12-30-17)23-21(28)24-20/h8-9,11,14,17,20H,2-7,10,12H2,1H3,(H,22,26)(H2,23,24,28)/t14-,17-,20-/m0/s1
InChIKeyQISNGVVRORPBDK-VHFSOBRXSA-N
XLogP2.49
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide with MolForge

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Related Compounds

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-(1H-indol-5-yl)pentanamide
CID 124505750
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
N-(4-methyl-2-oxochromen-7-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4639687
[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
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 55691831
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(tert-butylamino)phenyl]butanamide
CID 155244189
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-amino-3-pyridinyl)pentanamide;hydrochloride
CID 119515903
methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 59064646
N-(3H-benzimidazol-5-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 163088844

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-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide (CID 35388303) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide.
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-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide is COc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1N1CCCC1=O.
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-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide?
The InChIKey is QISNGVVRORPBDK-VHFSOBRXSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-29-16-9-8-13(11-15(16)25-10-4-7-19(25)27)22-18(26)6-3-2-5-17-20-14(12-30-17)23-21(28)24-20/h8-9,11,14,17,20H,2-7,10,12H2,1H3,(H,22,26)(H2,23,24,28)/t14-,17-,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-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide has a molecular weight of 432.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 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-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pentanamide is sourced from PubChem (CID 35388303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).