(1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate

C21H28F2N8O3S — CID 178146908

About (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate

(1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178146908) has the molecular formula C21H28F2N8O3S and a molecular weight of 510.57 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178146908
• Molecular Formula: C21H28F2N8O3S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.20
• IUPAC Name: (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: CN1CCC(OC(=O)Nc2ccnc(N3CCC(F)(F)[C@@H](N(C)C(=O)Nc4nccs4)C3)n2)CC1
• InChI: InChI=1S/C21H28F2N8O3S/c1-29-9-4-14(5-10-29)34-20(33)27-16-3-7-24-17(26-16)31-11-6-21(22,23)15(13-31)30(2)19(32)28-18-25-8-12-35-18/h3,7-8,12,14-15H,4-6,9-11,13H2,1-2H3,(H,25,28,32)(H,24,26,27,33)/t15-/m0/s1
• InChIKey: YRFVTANGGGPTLL-HNNXBMFYSA-N
• XLogP: 2.95
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178146908) is (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is CN1CCC(OC(=O)Nc2ccnc(N3CCC(F)(F)[C@@H](N(C)C(=O)Nc4nccs4)C3)n2)CC1.

What is the InChIKey of (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is YRFVTANGGGPTLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28F2N8O3S/c1-29-9-4-14(5-10-29)34-20(33)27-16-3-7-24-17(26-16)31-11-6-21(22,23)15(13-31)30(2)19(32)28-18-25-8-12-35-18/h3,7-8,12,14-15H,4-6,9-11,13H2,1-2H3,(H,25,28,32)(H,24,26,27,33)/t15-/m0/s1.

What are the key properties of (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

(1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 510.57 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl) N-[2-[(3S)-4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178146908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).