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

C16H25FN6O3S2 — CID 140884806

IUPAC1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NSC(N2C(=O)N(CC#N)C3CCC(S(=O)(=O)NC4(CF)CC4)CC32)N1
InChIInChI=1S/C16H25FN6O3S2/c1-10-19-14(27-20-10)23-13-8-11(28(25,26)21-16(9-17)4-5-16)2-3-12(13)22(7-6-18)15(23)24/h10-14,19-21H,2-5,7-9H2,1H3
InChIKeyAEAGLVCMASRZBI-UHFFFAOYSA-N
MW432.55 g/mol
LogP0.43
Rot. Bonds6

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

1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884806) has the molecular formula C16H25FN6O3S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884806
Molecular FormulaC16H25FN6O3S2
Molecular Weight432.55 g/mol
Exact Mass432.14
IUPAC Name1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCC1NSC(N2C(=O)N(CC#N)C3CCC(S(=O)(=O)NC4(CF)CC4)CC32)N1
InChIInChI=1S/C16H25FN6O3S2/c1-10-19-14(27-20-10)23-13-8-11(28(25,26)21-16(9-17)4-5-16)2-3-12(13)22(7-6-18)15(23)24/h10-14,19-21H,2-5,7-9H2,1H3
InChIKeyAEAGLVCMASRZBI-UHFFFAOYSA-N
XLogP0.43
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884806) is 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CC1NSC(N2C(=O)N(CC#N)C3CCC(S(=O)(=O)NC4(CF)CC4)CC32)N1.
What is the InChIKey of 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is AEAGLVCMASRZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN6O3S2/c1-10-19-14(27-20-10)23-13-8-11(28(25,26)21-16(9-17)4-5-16)2-3-12(13)22(7-6-18)15(23)24/h10-14,19-21H,2-5,7-9H2,1H3.
What are the key properties of 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 432.55 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazolidin-5-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).