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

C23H34N4OS — CID 20889607

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIInChI=1S/C23H34N4OS/c1-2-19-9-4-7-13-26(19)16-8-12-24-22(28)18-10-11-20-21(17-18)29-23(25-20)27-14-5-3-6-15-27/h10-11,17,19H,2-9,12-16H2,1H3,(H,24,28)
InChIKeyFTWHBUUMVNMBIN-UHFFFAOYSA-N
MW414.62 g/mol
LogP4.67
Rot. Bonds7

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

N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 20889607) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID20889607
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIInChI=1S/C23H34N4OS/c1-2-19-9-4-7-13-26(19)16-8-12-24-22(28)18-10-11-20-21(17-18)29-23(25-20)27-14-5-3-6-15-27/h10-11,17,19H,2-9,12-16H2,1H3,(H,24,28)
InChIKeyFTWHBUUMVNMBIN-UHFFFAOYSA-N
XLogP4.67
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.67
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-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide (CID 20889607) is N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide is CCC1CCCCN1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is FTWHBUUMVNMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-2-19-9-4-7-13-26(19)16-8-12-24-22(28)18-10-11-20-21(17-18)29-23(25-20)27-14-5-3-6-15-27/h10-11,17,19H,2-9,12-16H2,1H3,(H,24,28).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 414.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20889607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).