2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide

C22H32N4OS — CID 20889681

IUPAC2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
SMILESCC1CCN(c2nc3ccc(C(=O)NCCCN4CCCCC4)cc3s2)CC1
InChIInChI=1S/C22H32N4OS/c1-17-8-14-26(15-9-17)22-24-19-7-6-18(16-20(19)28-22)21(27)23-10-5-13-25-11-3-2-4-12-25/h6-7,16-17H,2-5,8-15H2,1H3,(H,23,27)
InChIKeyIXMPNHYYIDBEGP-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.14
Rot. Bonds6

About 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide

2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 20889681) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
PubChem CID20889681
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
SMILESCC1CCN(c2nc3ccc(C(=O)NCCCN4CCCCC4)cc3s2)CC1
InChIInChI=1S/C22H32N4OS/c1-17-8-14-26(15-9-17)22-24-19-7-6-18(16-20(19)28-22)21(27)23-10-5-13-25-11-3-2-4-12-25/h6-7,16-17H,2-5,8-15H2,1H3,(H,23,27)
InChIKeyIXMPNHYYIDBEGP-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide (CID 20889681) is 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide is CC1CCN(c2nc3ccc(C(=O)NCCCN4CCCCC4)cc3s2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is IXMPNHYYIDBEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-17-8-14-26(15-9-17)22-24-19-7-6-18(16-20(19)28-22)21(27)23-10-5-13-25-11-3-2-4-12-25/h6-7,16-17H,2-5,8-15H2,1H3,(H,23,27).
What are the key properties of 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide?
2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 400.59 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20889681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).