[1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone

C30H40N6O3S — CID 142637069

About [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone

[1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 142637069) has the molecular formula C30H40N6O3S and a molecular weight of 564.76 g/mol. Its IUPAC name is [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
• PubChem CID: 142637069
• Molecular Formula: C30H40N6O3S
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.29
• IUPAC Name: [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
• SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCSCC4)CC3)cc2)CC1
• InChI: InChI=1S/C30H40N6O3S/c1-22(2)32-26-4-3-11-31-27(26)33-14-16-35(17-15-33)29(38)24-7-5-23(6-8-24)28(37)34-12-9-25(10-13-34)30(39)36-18-20-40-21-19-36/h3-8,11,22,25,32H,9-10,12-21H2,1-2H3
• InChIKey: KQIJTPIYRJCVSD-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 89.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone?

The IUPAC name of [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone (CID 142637069) is [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone.

What is the SMILES notation for [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone?

The canonical SMILES for [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone is CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCSCC4)CC3)cc2)CC1.

What is the InChIKey of [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone?

The InChIKey is KQIJTPIYRJCVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3S/c1-22(2)32-26-4-3-11-31-27(26)33-14-16-35(17-15-33)29(38)24-7-5-23(6-8-24)28(37)34-12-9-25(10-13-34)30(39)36-18-20-40-21-19-36/h3-8,11,22,25,32H,9-10,12-21H2,1-2H3.

What are the key properties of [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone?

[1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 564.76 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 142637069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).