3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid

C22H29N5O3S — CID 154915140

IUPAC3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
SMILESCc1nc(CN2CCC(CNC(=O)CCn3cnc4ccccc43)CC2)cs1.O=CO
InChIInChI=1S/C21H27N5OS.CH2O2/c1-16-24-18(14-28-16)13-25-9-6-17(7-10-25)12-22-21(27)8-11-26-15-23-19-4-2-3-5-20(19)26;2-1-3/h2-5,14-15,17H,6-13H2,1H3,(H,22,27);1H,(H,2,3)
InChIKeyFTPFOHMLMSVXQG-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.92
Rot. Bonds7

About 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid

3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid (PubChem CID 154915140) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
PubChem CID154915140
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid
SMILESCc1nc(CN2CCC(CNC(=O)CCn3cnc4ccccc43)CC2)cs1.O=CO
InChIInChI=1S/C21H27N5OS.CH2O2/c1-16-24-18(14-28-16)13-25-9-6-17(7-10-25)12-22-21(27)8-11-26-15-23-19-4-2-3-5-20(19)26;2-1-3/h2-5,14-15,17H,6-13H2,1H3,(H,22,27);1H,(H,2,3)
InChIKeyFTPFOHMLMSVXQG-UHFFFAOYSA-N
XLogP2.92
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid (CID 154915140) is 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid is Cc1nc(CN2CCC(CNC(=O)CCn3cnc4ccccc43)CC2)cs1.O=CO.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?
The InChIKey is FTPFOHMLMSVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.CH2O2/c1-16-24-18(14-28-16)13-25-9-6-17(7-10-25)12-22-21(27)8-11-26-15-23-19-4-2-3-5-20(19)26;2-1-3/h2-5,14-15,17H,6-13H2,1H3,(H,22,27);1H,(H,2,3).
What are the key properties of 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid?
3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid has a molecular weight of 443.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propanamide;formic acid is sourced from PubChem (CID 154915140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).