3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide

C17H14F3N5O3S2 — CID 121415869

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
SMILESC#CCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIInChI=1S/C17H14F3N5O3S2/c1-2-7-24-11-4-3-10(30(27,28)23-17(9-18)5-6-17)8-12(11)25(16(24)26)15-22-21-14(29-15)13(19)20/h1,3-4,8,13,23H,5-7,9H2
InChIKeyUPKJZHJHTJZCCB-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.99
Rot. Bonds7

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide (PubChem CID 121415869) has the molecular formula C17H14F3N5O3S2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
PubChem CID121415869
Molecular FormulaC17H14F3N5O3S2
Molecular Weight457.46 g/mol
Exact Mass457.05
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
SMILESC#CCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIInChI=1S/C17H14F3N5O3S2/c1-2-7-24-11-4-3-10(30(27,28)23-17(9-18)5-6-17)8-12(11)25(16(24)26)15-22-21-14(29-15)13(19)20/h1,3-4,8,13,23H,5-7,9H2
InChIKeyUPKJZHJHTJZCCB-UHFFFAOYSA-N
XLogP1.99
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
CID 121415730
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide
CID 121431673
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415878
1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415880
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one
CID 159537159
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one
CID 146929164
N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415727
N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404644
1-(cyanomethyl)-N-(1-methylcyclopropyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415930
1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 135215739
N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
CID 170223828
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide
CID 169032036

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide (CID 121415869) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide is C#CCn1c(=O)n(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide?
The InChIKey is UPKJZHJHTJZCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O3S2/c1-2-7-24-11-4-3-10(30(27,28)23-17(9-18)5-6-17)8-12(11)25(16(24)26)15-22-21-14(29-15)13(19)20/h1,3-4,8,13,23H,5-7,9H2.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide has a molecular weight of 457.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 121415869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).