5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one

C27H33F3N4O3S — CID 139499970

IUPAC5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
SMILESO=C1CCN(C(=O)S(=O)C2CC2)CCc2ccccc2N1Cc1nc2c(n1CCCC(F)(F)F)CCCC2
InChIInChI=1S/C27H33F3N4O3S/c28-27(29,30)14-5-15-33-23-9-4-2-7-21(23)31-24(33)18-34-22-8-3-1-6-19(22)12-16-32(17-13-25(34)35)26(36)38(37)20-10-11-20/h1,3,6,8,20H,2,4-5,7,9-18H2
InChIKeyBKKMUNHSFHXEEZ-UHFFFAOYSA-N
MW550.65 g/mol
LogP4.92
Rot. Bonds6

About 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one

5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one (PubChem CID 139499970) has the molecular formula C27H33F3N4O3S and a molecular weight of 550.65 g/mol. Its IUPAC name is 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one.

Molecular Properties

Compound Name5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
PubChem CID139499970
Molecular FormulaC27H33F3N4O3S
Molecular Weight550.65 g/mol
Exact Mass550.22
IUPAC Name5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
SMILESO=C1CCN(C(=O)S(=O)C2CC2)CCc2ccccc2N1Cc1nc2c(n1CCCC(F)(F)F)CCCC2
InChIInChI=1S/C27H33F3N4O3S/c28-27(29,30)14-5-15-33-23-9-4-2-7-21(23)31-24(33)18-34-22-8-3-1-6-19(22)12-16-32(17-13-25(34)35)26(36)38(37)20-10-11-20/h1,3,6,8,20H,2,4-5,7,9-18H2
InChIKeyBKKMUNHSFHXEEZ-UHFFFAOYSA-N
XLogP4.92
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The IUPAC name of 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one (CID 139499970) is 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one.
What is the SMILES notation for 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The canonical SMILES for 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one is O=C1CCN(C(=O)S(=O)C2CC2)CCc2ccccc2N1Cc1nc2c(n1CCCC(F)(F)F)CCCC2.
What is the InChIKey of 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The InChIKey is BKKMUNHSFHXEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3S/c28-27(29,30)14-5-15-33-23-9-4-2-7-21(23)31-24(33)18-34-22-8-3-1-6-19(22)12-16-32(17-13-25(34)35)26(36)38(37)20-10-11-20/h1,3,6,8,20H,2,4-5,7,9-18H2.
What are the key properties of 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one has a molecular weight of 550.65 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropylsulfinylcarbonyl-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one is sourced from PubChem (CID 139499970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).