1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

C20H27N3O2S — CID 6620260

IUPAC1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCc1cc(C)c2nc(N3CCC(C(=O)NCC4CCCO4)CC3)sc2c1
InChIInChI=1S/C20H27N3O2S/c1-13-10-14(2)18-17(11-13)26-20(22-18)23-7-5-15(6-8-23)19(24)21-12-16-4-3-9-25-16/h10-11,15-16H,3-9,12H2,1-2H3,(H,21,24)
InChIKeyAKQOFHVWNOUJNX-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.42
Rot. Bonds4

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 6620260) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID6620260
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCc1cc(C)c2nc(N3CCC(C(=O)NCC4CCCO4)CC3)sc2c1
InChIInChI=1S/C20H27N3O2S/c1-13-10-14(2)18-17(11-13)26-20(22-18)23-7-5-15(6-8-23)19(24)21-12-16-4-3-9-25-16/h10-11,15-16H,3-9,12H2,1-2H3,(H,21,24)
InChIKeyAKQOFHVWNOUJNX-UHFFFAOYSA-N
XLogP3.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (CID 6620260) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is Cc1cc(C)c2nc(N3CCC(C(=O)NCC4CCCO4)CC3)sc2c1.
What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is AKQOFHVWNOUJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-13-10-14(2)18-17(11-13)26-20(22-18)23-7-5-15(6-8-23)19(24)21-12-16-4-3-9-25-16/h10-11,15-16H,3-9,12H2,1-2H3,(H,21,24).
What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 6620260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).