N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide

C22H32N4OS — CID 20889609

IUPACN-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIInChI=1S/C22H32N4OS/c1-17-8-3-6-12-25(17)15-7-11-23-21(27)18-9-10-19-20(16-18)28-22(24-19)26-13-4-2-5-14-26/h9-10,16-17H,2-8,11-15H2,1H3,(H,23,27)
InChIKeyAUNXTAQLWGQECH-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.28
Rot. Bonds6

About N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide

N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 20889609) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID20889609
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIInChI=1S/C22H32N4OS/c1-17-8-3-6-12-25(17)15-7-11-23-21(27)18-9-10-19-20(16-18)28-22(24-19)26-13-4-2-5-14-26/h9-10,16-17H,2-8,11-15H2,1H3,(H,23,27)
InChIKeyAUNXTAQLWGQECH-UHFFFAOYSA-N
XLogP4.28
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide (CID 20889609) is N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide is CC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1.
What is the InChIKey of N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is AUNXTAQLWGQECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-17-8-3-6-12-25(17)15-7-11-23-21(27)18-9-10-19-20(16-18)28-22(24-19)26-13-4-2-5-14-26/h9-10,16-17H,2-8,11-15H2,1H3,(H,23,27).
What are the key properties of N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 400.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20889609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).