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

C22H28N4O2S — CID 124878863

IUPAC5-[(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
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H]1CCCc2c1[nH]c1ccccc21
InChIInChI=1S/C22H28N4O2S/c27-19(11-4-3-10-18-21-17(12-29-18)25-22(28)26-21)23-16-9-5-7-14-13-6-1-2-8-15(13)24-20(14)16/h1-2,6,8,16-18,21,24H,3-5,7,9-12H2,(H,23,27)(H2,25,26,28)/t16-,17+,18+,21+/m1/s1
InChIKeyNNXPXIMLIIVFBP-WKRCXCSHSA-N
MW412.56 g/mol
LogP3.39
Rot. Bonds6

About 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

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 (PubChem CID 124878863) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 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-[(1R)-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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide
PubChem CID124878863
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name5-[(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
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H]1CCCc2c1[nH]c1ccccc21
InChIInChI=1S/C22H28N4O2S/c27-19(11-4-3-10-18-21-17(12-29-18)25-22(28)26-21)23-16-9-5-7-14-13-6-1-2-8-15(13)24-20(14)16/h1-2,6,8,16-18,21,24H,3-5,7,9-12H2,(H,23,27)(H2,25,26,28)/t16-,17+,18+,21+/m1/s1
InChIKeyNNXPXIMLIIVFBP-WKRCXCSHSA-N
XLogP3.39
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.39
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,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-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide
CID 124875372
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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;1H-3,1-benzoxazine-2,4-dione
CID 160877041
2-methoxy-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 124604925
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
CID 95179759
N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(tetrazol-1-yl)butanamide
CID 125431910
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-phenylpropanoic acid
CID 119254495
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-[6-oxo-6-[[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]hexyl]pyrazine-2-carboxamide
CID 126417795
3-(4-oxo-3H-quinazolin-2-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)propanamide
CID 135639778
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;4-(1H-indol-3-yl)butanoic acid
CID 158117067

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-[(1R)-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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide (CID 124878863) is 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.
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-[(1R)-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-[(1R)-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]c1ccccc21.
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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide?
The InChIKey is NNXPXIMLIIVFBP-WKRCXCSHSA-N. The full InChI is InChI=1S/C22H28N4O2S/c27-19(11-4-3-10-18-21-17(12-29-18)25-22(28)26-21)23-16-9-5-7-14-13-6-1-2-8-15(13)24-20(14)16/h1-2,6,8,16-18,21,24H,3-5,7,9-12H2,(H,23,27)(H2,25,26,28)/t16-,17+,18+,21+/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-[(1R)-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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide has a molecular weight of 412.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 3 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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pentanamide is sourced from PubChem (CID 124878863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).