N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide

C18H22FN5O4S2 — CID 121415878

IUPACN-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCOCCCn1c(=O)n(-c2nnc(C)s2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIInChI=1S/C18H22FN5O4S2/c1-12-20-21-16(29-12)24-15-10-13(30(26,27)22-18(11-19)6-7-18)4-5-14(15)23(17(24)25)8-3-9-28-2/h4-5,10,22H,3,6-9,11H2,1-2H3
InChIKeyQGNLLXADJQMWOS-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.77
Rot. Bonds9

About N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 121415878) has the molecular formula C18H22FN5O4S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID121415878
Molecular FormulaC18H22FN5O4S2
Molecular Weight455.54 g/mol
Exact Mass455.11
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
SMILESCOCCCn1c(=O)n(-c2nnc(C)s2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIInChI=1S/C18H22FN5O4S2/c1-12-20-21-16(29-12)24-15-10-13(30(26,27)22-18(11-19)6-7-18)4-5-14(15)23(17(24)25)8-3-9-28-2/h4-5,10,22H,3,6-9,11H2,1-2H3
InChIKeyQGNLLXADJQMWOS-UHFFFAOYSA-N
XLogP1.77
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
CID 121415869
N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415727
ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate
CID 145103131
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-(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-(2-methoxyethyl)-5-[(1-methylcyclopropyl)methylsulfonyl]benzimidazol-2-one
CID 146929164
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1H-benzimidazole-5-sulfonamide
CID 121431673
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[3-(dimethylamino)propyl]-5-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]benzimidazol-2-one
CID 159537159
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398909
1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 135215739
N-[1-(fluoromethyl)cyclopropyl]-3-(2-hydrazinylethyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 134183136
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide (CID 121415878) is N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide is COCCCn1c(=O)n(-c2nnc(C)s2)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is QGNLLXADJQMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S2/c1-12-20-21-16(29-12)24-15-10-13(30(26,27)22-18(11-19)6-7-18)4-5-14(15)23(17(24)25)8-3-9-28-2/h4-5,10,22H,3,6-9,11H2,1-2H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 455.54 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 121415878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).