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

C22H31FN8O3S — CID 178147305

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

[(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147305) has the molecular formula C22H31FN8O3S and a molecular weight of 506.61 g/mol. Its IUPAC name is [(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147305
• Molecular Formula: C22H31FN8O3S
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.22
• IUPAC Name: [(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: C[C@H]1CN(C)CC[C@@H]1OC(=O)Nc1ccnc(N2CC[C@@H](F)[C@@H](N(C)C(=O)Nc3nccs3)C2)n1
• InChI: InChI=1S/C22H31FN8O3S/c1-14-12-29(2)9-6-17(14)34-22(33)27-18-4-7-24-19(26-18)31-10-5-15(23)16(13-31)30(3)21(32)28-20-25-8-11-35-20/h4,7-8,11,14-17H,5-6,9-10,12-13H2,1-3H3,(H,25,28,32)(H,24,26,27,33)/t14-,15+,16-,17-/m0/s1
• InChIKey: VVJINWWUDBASPJ-YVSFHVDLSA-N
• XLogP: 2.90
• 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	506.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147305) is [(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for [(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is C[C@H]1CN(C)CC[C@@H]1OC(=O)Nc1ccnc(N2CC[C@@H](F)[C@@H](N(C)C(=O)Nc3nccs3)C2)n1.

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

The InChIKey is VVJINWWUDBASPJ-YVSFHVDLSA-N. The full InChI is InChI=1S/C22H31FN8O3S/c1-14-12-29(2)9-6-17(14)34-22(33)27-18-4-7-24-19(26-18)31-10-5-15(23)16(13-31)30(3)21(32)28-20-25-8-11-35-20/h4,7-8,11,14-17H,5-6,9-10,12-13H2,1-3H3,(H,25,28,32)(H,24,26,27,33)/t14-,15+,16-,17-/m0/s1.

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

[(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-1,3-dimethylpiperidin-4-yl] N-[2-[(3S,4R)-4-fluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).