5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide

C22H27FN4O2S — CID 124873465

IUPAC5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide
SMILESO=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C22H27FN4O2S/c23-12-8-9-15-14(10-12)13-4-3-5-16(20(13)25-15)24-19(28)7-2-1-6-18-21-17(11-30-18)26-22(29)27-21/h8-10,16-18,21,25H,1-7,11H2,(H,24,28)(H2,26,27,29)/t16-,17-,18+,21-/m0/s1
InChIKeyACYAPTBUROUIIL-UGNRZPKXSA-N
MW430.55 g/mol
LogP3.53
Rot. Bonds6

About 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide

5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide (PubChem CID 124873465) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide
PubChem CID124873465
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide
SMILESO=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C22H27FN4O2S/c23-12-8-9-15-14(10-12)13-4-3-5-16(20(13)25-15)24-19(28)7-2-1-6-18-21-17(11-30-18)26-22(29)27-21/h8-10,16-18,21,25H,1-7,11H2,(H,24,28)(H2,26,27,29)/t16-,17-,18+,21-/m0/s1
InChIKeyACYAPTBUROUIIL-UGNRZPKXSA-N
XLogP3.53
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide
CID 124878863
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide
CID 124875372
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
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide
CID 97425971
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
N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)thiophene-2-carboxamide
CID 71828780
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]pentanamide
CID 95990331
5-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide
CID 110206472
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97425995
(2,3,6-trifluoro-5-methylphenyl) 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoate
CID 142031078
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,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide?
The IUPAC name of 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide (CID 124873465) is 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide.
What is the SMILES notation for 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide?
The canonical SMILES for 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide is O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCCc2c1[nH]c1ccc(F)cc21.
What is the InChIKey of 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide?
The InChIKey is ACYAPTBUROUIIL-UGNRZPKXSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c23-12-8-9-15-14(10-12)13-4-3-5-16(20(13)25-15)24-19(28)7-2-1-6-18-21-17(11-30-18)26-22(29)27-21/h8-10,16-18,21,25H,1-7,11H2,(H,24,28)(H2,26,27,29)/t16-,17-,18+,21-/m0/s1.
What are the key properties of 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide?
5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide has a molecular weight of 430.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(1S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide is sourced from PubChem (CID 124873465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).