1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone

C25H33N5O3S — CID 162745095

About 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162745095) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 162745095
• Molecular Formula: C25H33N5O3S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.23
• IUPAC Name: 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ncc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)s2)CC1
• InChI: InChI=1S/C25H33N5O3S/c1-17(31)28-11-7-20(8-12-28)27-25-26-14-23(34-25)24(33)30-13-9-21(22(32)16-30)29-10-6-18-4-2-3-5-19(18)15-29/h2-5,14,20-22,32H,6-13,15-16H2,1H3,(H,26,27)/t21-,22-/m1/s1
• InChIKey: NDDPOMCKTWFUQJ-FGZHOGPDSA-N
• XLogP: 2.20
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone (CID 162745095) is 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)s2)CC1.

What is the InChIKey of 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is NDDPOMCKTWFUQJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-17(31)28-11-7-20(8-12-28)27-25-26-14-23(34-25)24(33)30-13-9-21(22(32)16-30)29-10-6-18-4-2-3-5-19(18)15-29/h2-5,14,20-22,32H,6-13,15-16H2,1H3,(H,26,27)/t21-,22-/m1/s1.

What are the key properties of 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone?

1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 483.64 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162745095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).