1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

C26H32N12O2S — CID 163232623

About 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163232623) has the molecular formula C26H32N12O2S and a molecular weight of 576.69 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163232623
• Molecular Formula: C26H32N12O2S
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.25
• IUPAC Name: 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3ncc(-c4nnn(-c5cnn(C)c5)n4)s3)n2)C1
• InChI: InChI=1S/C26H32N12O2S/c1-3-24(39)37-6-4-5-19(16-37)29-22-11-18(15-36-7-9-40-10-8-36)12-23(30-22)31-26-27-14-21(41-26)25-32-34-38(33-25)20-13-28-35(2)17-20/h3,11-14,17,19H,1,4-10,15-16H2,2H3,(H2,27,29,30,31)/t19-/m0/s1
• InChIKey: QLLYGRPEWKMYTC-IBGZPJMESA-N
• XLogP: 2.08
• TPSA: 144.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 163232623) is 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3ncc(-c4nnn(-c5cnn(C)c5)n4)s3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QLLYGRPEWKMYTC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N12O2S/c1-3-24(39)37-6-4-5-19(16-37)29-22-11-18(15-36-7-9-40-10-8-36)12-23(30-22)31-26-27-14-21(41-26)25-32-34-38(33-25)20-13-28-35(2)17-20/h3,11-14,17,19H,1,4-10,15-16H2,2H3,(H2,27,29,30,31)/t19-/m0/s1.

What are the key properties of 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 576.69 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[6-[[5-[2-(1-methylpyrazol-4-yl)tetrazol-5-yl]-1,3-thiazol-2-yl]amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163232623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).