N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C18H32FN5O4S2 — CID 140884749

IUPACN-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCCN1C(=O)N(C2NNC(C)S2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C18H32FN5O4S2/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/h12-16,20-22H,3-11H2,1-2H3
InChIKeyHTUNFXCUPZTMRE-UHFFFAOYSA-N
MW465.62 g/mol
LogP0.94
Rot. Bonds9

About N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884749) has the molecular formula C18H32FN5O4S2 and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884749
Molecular FormulaC18H32FN5O4S2
Molecular Weight465.62 g/mol
Exact Mass465.19
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCCN1C(=O)N(C2NNC(C)S2)C2CC(S(=O)(=O)NC3(CF)CC3)CCC21
InChIInChI=1S/C18H32FN5O4S2/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/h12-16,20-22H,3-11H2,1-2H3
InChIKeyHTUNFXCUPZTMRE-UHFFFAOYSA-N
XLogP0.94
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884749) is N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-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-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is HTUNFXCUPZTMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN5O4S2/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/h12-16,20-22H,3-11H2,1-2H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 465.62 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).