6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

C18H26FN5O2 — CID 10594888

IUPAC6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2cc(F)ccc21
InChIInChI=1S/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)
InChIKeyIIYBTASRQQDVST-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.33
Rot. Bonds4

About 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (PubChem CID 10594888) has the molecular formula C18H26FN5O2 and a molecular weight of 363.44 g/mol. Its IUPAC name is 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
PubChem CID10594888
Molecular FormulaC18H26FN5O2
Molecular Weight363.44 g/mol
Exact Mass363.21
IUPAC Name6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2cc(F)ccc21
InChIInChI=1S/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)
InChIKeyIIYBTASRQQDVST-UHFFFAOYSA-N
XLogP1.33
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The IUPAC name of 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (CID 10594888) is 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.
What is the SMILES notation for 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The canonical SMILES for 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is CC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The InChIKey is IIYBTASRQQDVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25).
What are the key properties of 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is sourced from PubChem (CID 10594888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).