[4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid

C26H38FN5O3S — CID 158934101

IUPAC[4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)N2CCC(n3c(=S)[nH]c4cc(F)ccc43)CC2)CC1.CN1CCC(C(=O)O)CC1
InChIInChI=1S/C19H25FN4OS.C7H13NO2/c1-22-8-4-13(5-9-22)18(25)23-10-6-15(7-11-23)24-17-3-2-14(20)12-16(17)21-19(24)26;1-8-4-2-6(3-5-8)7(9)10/h2-3,12-13,15H,4-11H2,1H3,(H,21,26);6H,2-5H2,1H3,(H,9,10)
InChIKeyJJKXQSOBCRNYOA-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.76
Rot. Bonds3

About [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid

[4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid (PubChem CID 158934101) has the molecular formula C26H38FN5O3S and a molecular weight of 519.69 g/mol. Its IUPAC name is [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name[4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid
PubChem CID158934101
Molecular FormulaC26H38FN5O3S
Molecular Weight519.69 g/mol
Exact Mass519.27
IUPAC Name[4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)N2CCC(n3c(=S)[nH]c4cc(F)ccc43)CC2)CC1.CN1CCC(C(=O)O)CC1
InChIInChI=1S/C19H25FN4OS.C7H13NO2/c1-22-8-4-13(5-9-22)18(25)23-10-6-15(7-11-23)24-17-3-2-14(20)12-16(17)21-19(24)26;1-8-4-2-6(3-5-8)7(9)10/h2-3,12-13,15H,4-11H2,1H3,(H,21,26);6H,2-5H2,1H3,(H,9,10)
InChIKeyJJKXQSOBCRNYOA-UHFFFAOYSA-N
XLogP3.76
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid?
The IUPAC name of [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid (CID 158934101) is [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid is CN1CCC(C(=O)N2CCC(n3c(=S)[nH]c4cc(F)ccc43)CC2)CC1.CN1CCC(C(=O)O)CC1.
What is the InChIKey of [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid?
The InChIKey is JJKXQSOBCRNYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS.C7H13NO2/c1-22-8-4-13(5-9-22)18(25)23-10-6-15(7-11-23)24-17-3-2-14(20)12-16(17)21-19(24)26;1-8-4-2-6(3-5-8)7(9)10/h2-3,12-13,15H,4-11H2,1H3,(H,21,26);6H,2-5H2,1H3,(H,9,10).
What are the key properties of [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid?
[4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid has a molecular weight of 519.69 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158934101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).