(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate

C22H31FN8O3S — CID 178147358

About (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate

(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147358) has the molecular formula C22H31FN8O3S and a molecular weight of 506.61 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147358
• Molecular Formula: C22H31FN8O3S
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.22
• IUPAC Name: (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: Cc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)OC4CCN(C)CC4)n3)CC[C@H]2F)s1
• InChI: InChI=1S/C22H31FN8O3S/c1-14-12-25-20(35-14)28-21(32)30(3)17-13-31(11-7-16(17)23)19-24-8-4-18(26-19)27-22(33)34-15-5-9-29(2)10-6-15/h4,8,12,15-17H,5-7,9-11,13H2,1-3H3,(H,25,28,32)(H,24,26,27,33)/t16-,17+/m1/s1
• InChIKey: BQMLKPKYBGBHEE-SJORKVTESA-N
• XLogP: 2.96
• 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	2.96
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,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147358) is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is Cc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)OC4CCN(C)CC4)n3)CC[C@H]2F)s1.

What is the InChIKey of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is BQMLKPKYBGBHEE-SJORKVTESA-N. The full InChI is InChI=1S/C22H31FN8O3S/c1-14-12-25-20(35-14)28-21(32)30(3)17-13-31(11-7-16(17)23)19-24-8-4-18(26-19)27-22(33)34-15-5-9-29(2)10-6-15/h4,8,12,15-17H,5-7,9-11,13H2,1-3H3,(H,25,28,32)(H,24,26,27,33)/t16-,17+/m1/s1.

What are the key properties of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 2.96, 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,4R)-4-fluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).