(3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C25H28N4O2S — CID 92559316

About (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92559316) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92559316
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(=O)N(C)C)C2)s1
• InChI: InChI=1S/C25H28N4O2S/c1-18-9-10-22(32-18)23(30)29-12-6-11-25(16-29,24(31)28(2)3)13-19-7-4-5-8-21(19)20-14-26-17-27-15-20/h4-5,7-10,14-15,17H,6,11-13,16H2,1-3H3/t25-/m0/s1
• InChIKey: IUHPAIZTWRCZRM-VWLOTQADSA-N
• XLogP: 4.07
• TPSA: 66.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 92559316) is (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(C(=O)N2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(=O)N(C)C)C2)s1.

What is the InChIKey of (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is IUHPAIZTWRCZRM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-18-9-10-22(32-18)23(30)29-12-6-11-25(16-29,24(31)28(2)3)13-19-7-4-5-8-21(19)20-14-26-17-27-15-20/h4-5,7-10,14-15,17H,6,11-13,16H2,1-3H3/t25-/m0/s1.

What are the key properties of (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92559316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).