[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone

C26H25FN4O3S2 — CID 163469708

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESCn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)c1
InChIInChI=1S/C26H25FN4O3S2/c1-30-10-8-21(15-30)36(33,34)20-7-2-17-12-23-22(29-16-31(23)19-5-3-18(27)4-6-19)14-26(17,13-20)24(32)25-28-9-11-35-25/h3-6,8-11,15-17,20H,2,7,12-14H2,1H3/t17?,20-,26+/m0/s1
InChIKeyUPGOYLJIOZNGRO-HWBHHSTISA-N
MW524.64 g/mol
LogP4.42
Rot. Bonds5

About [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 163469708) has the molecular formula C26H25FN4O3S2 and a molecular weight of 524.64 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID163469708
Molecular FormulaC26H25FN4O3S2
Molecular Weight524.64 g/mol
Exact Mass524.14
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESCn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)c1
InChIInChI=1S/C26H25FN4O3S2/c1-30-10-8-21(15-30)36(33,34)20-7-2-17-12-23-22(29-16-31(23)19-5-3-18(27)4-6-19)14-26(17,13-20)24(32)25-28-9-11-35-25/h3-6,8-11,15-17,20H,2,7,12-14H2,1H3/t17?,20-,26+/m0/s1
InChIKeyUPGOYLJIOZNGRO-HWBHHSTISA-N
XLogP4.42
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 163469708) is [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone is Cn1ccc(S(=O)(=O)[C@H]2CCC3Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccs3)C2)c1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is UPGOYLJIOZNGRO-HWBHHSTISA-N. The full InChI is InChI=1S/C26H25FN4O3S2/c1-30-10-8-21(15-30)36(33,34)20-7-2-17-12-23-22(29-16-31(23)19-5-3-18(27)4-6-19)14-26(17,13-20)24(32)25-28-9-11-35-25/h3-6,8-11,15-17,20H,2,7,12-14H2,1H3/t17?,20-,26+/m0/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 524.64 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrrol-3-yl)sulfonyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f]benzimidazol-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 163469708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).