5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide

C21H31N5O3S — CID 97024201

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cn2)C[C@@H](C)O1
InChIInChI=1S/C21H31N5O3S/c1-13-10-26(11-14(2)29-13)18-8-7-15(9-22-18)23-19(27)6-4-3-5-17-20-16(12-30-17)24-21(28)25-20/h7-9,13-14,16-17,20H,3-6,10-12H2,1-2H3,(H,23,27)(H2,24,25,28)/t13-,14-,16+,17+,20+/m1/s1
InChIKeySKMWWCMEBPPFDR-ZNRGTERASA-N
MW433.58 g/mol
LogP2.36
Rot. Bonds7

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide (PubChem CID 97024201) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide
PubChem CID97024201
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cn2)C[C@@H](C)O1
InChIInChI=1S/C21H31N5O3S/c1-13-10-26(11-14(2)29-13)18-8-7-15(9-22-18)23-19(27)6-4-3-5-17-20-16(12-30-17)24-21(28)25-20/h7-9,13-14,16-17,20H,3-6,10-12H2,1-2H3,(H,23,27)(H2,24,25,28)/t13-,14-,16+,17+,20+/m1/s1
InChIKeySKMWWCMEBPPFDR-ZNRGTERASA-N
XLogP2.36
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide with MolForge

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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-(6-amino-3-pyridinyl)pentanamide;hydrochloride
CID 119515903
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
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
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
N-(3H-benzimidazol-5-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 163088844
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
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 52905088
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-(trifluoromethoxy)phenyl]pentanamide
CID 95397007
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-oxo-3-propan-2-ylquinazolin-6-yl)pentanamide
CID 71826065
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

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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide (CID 97024201) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide is C[C@@H]1CN(c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cn2)C[C@@H](C)O1.
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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide?
The InChIKey is SKMWWCMEBPPFDR-ZNRGTERASA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-13-10-26(11-14(2)29-13)18-8-7-15(9-22-18)23-19(27)6-4-3-5-17-20-16(12-30-17)24-21(28)25-20/h7-9,13-14,16-17,20H,3-6,10-12H2,1-2H3,(H,23,27)(H2,24,25,28)/t13-,14-,16+,17+,20+/m1/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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide has a molecular weight of 433.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]pentanamide is sourced from PubChem (CID 97024201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).