4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole

C14H19N5S — CID 128979973

IUPAC4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole
SMILESc1snnc1CN1CCCC1c1nc2c([nH]1)CCCC2
InChIInChI=1S/C14H19N5S/c1-2-5-12-11(4-1)15-14(16-12)13-6-3-7-19(13)8-10-9-20-18-17-10/h9,13H,1-8H2,(H,15,16)
InChIKeyXJBUHCBXACBXLY-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.48
Rot. Bonds3

About 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole

4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole (PubChem CID 128979973) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole
PubChem CID128979973
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole
SMILESc1snnc1CN1CCCC1c1nc2c([nH]1)CCCC2
InChIInChI=1S/C14H19N5S/c1-2-5-12-11(4-1)15-14(16-12)13-6-3-7-19(13)8-10-9-20-18-17-10/h9,13H,1-8H2,(H,15,16)
InChIKeyXJBUHCBXACBXLY-UHFFFAOYSA-N
XLogP2.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole?
The IUPAC name of 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole (CID 128979973) is 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole?
The canonical SMILES for 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole is c1snnc1CN1CCCC1c1nc2c([nH]1)CCCC2.
What is the InChIKey of 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole?
The InChIKey is XJBUHCBXACBXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-2-5-12-11(4-1)15-14(16-12)13-6-3-7-19(13)8-10-9-20-18-17-10/h9,13H,1-8H2,(H,15,16).
What are the key properties of 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole?
4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole has a molecular weight of 289.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 128979973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).