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

C23H30N4O3S — CID 124875372

IUPAC5-[(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
SMILESCOc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C23H30N4O3S/c1-30-13-9-10-16-15(11-13)14-5-4-6-17(21(14)25-16)24-20(28)8-3-2-7-19-22-18(12-31-19)26-23(29)27-22/h9-11,17-19,22,25H,2-8,12H2,1H3,(H,24,28)(H2,26,27,29)/t17-,18-,19-,22-/m0/s1
InChIKeyCBHAAIFAQOMMAF-OZIGNCPNSA-N
MW442.59 g/mol
LogP3.40
Rot. Bonds7

About 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

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 (PubChem CID 124875372) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide.

Molecular Properties

Compound Name5-[(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
PubChem CID124875372
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name5-[(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
SMILESCOc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C23H30N4O3S/c1-30-13-9-10-16-15(11-13)14-5-4-6-17(21(14)25-16)24-20(28)8-3-2-7-19-22-18(12-31-19)26-23(29)27-22/h9-11,17-19,22,25H,2-8,12H2,1H3,(H,24,28)(H2,26,27,29)/t17-,18-,19-,22-/m0/s1
InChIKeyCBHAAIFAQOMMAF-OZIGNCPNSA-N
XLogP3.40
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,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
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-[(3R)-dithiolan-3-yl]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pentanamide
CID 110206472
N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-phenylpropanamide
CID 97489146
N-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-methylbutanamide
CID 99995344
N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-phenylacetamide
CID 97487908
3-(4-methoxyindol-1-yl)-N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide
CID 97489350
N-[2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]-2-oxoethyl]benzamide
CID 124877959
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetamide
CID 110205464
2-(4-methoxyindol-1-yl)-N-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 97497081
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1H-indazole-3-carboxamide
CID 75490269
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871

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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide (CID 124875372) is 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.
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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide is COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide?
The InChIKey is CBHAAIFAQOMMAF-OZIGNCPNSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-30-13-9-10-16-15(11-13)14-5-4-6-17(21(14)25-16)24-20(28)8-3-2-7-19-22-18(12-31-19)26-23(29)27-22/h9-11,17-19,22,25H,2-8,12H2,1H3,(H,24,28)(H2,26,27,29)/t17-,18-,19-,22-/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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide?
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 has a molecular weight of 442.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide is sourced from PubChem (CID 124875372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).