1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C20H23N5O3S2 — CID 108793963

About 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 108793963) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 108793963
• Molecular Formula: C20H23N5O3S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.12
• IUPAC Name: 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: Cc1cc(C)nc(N2CCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2)n1
• InChI: InChI=1S/C20H23N5O3S2/c1-12-10-13(2)22-19(21-12)25-8-6-14(7-9-25)18(26)24-20-23-16-5-4-15(30(3,27)28)11-17(16)29-20/h4-5,10-11,14H,6-9H2,1-3H3,(H,23,24,26)
• InChIKey: SAOVIZSUOMJPSZ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 108793963) is 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is Cc1cc(C)nc(N2CCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2)n1.

What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is SAOVIZSUOMJPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-12-10-13(2)22-19(21-12)25-8-6-14(7-9-25)18(26)24-20-23-16-5-4-15(30(3,27)28)11-17(16)29-20/h4-5,10-11,14H,6-9H2,1-3H3,(H,23,24,26).

What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 108793963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).