1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one

C27H32N6O3S2 — CID 153291282

About 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 153291282) has the molecular formula C27H32N6O3S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 153291282
• Molecular Formula: C27H32N6O3S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccc(CN(C)C)cn4)s3)c(C)cc2OC)CC1
• InChI: InChI=1S/C27H32N6O3S2/c1-6-24(34)32-9-11-33(12-10-32)26(35)20-14-22(18(2)13-21(20)36-5)37-25-16-29-27(38-25)30-23-8-7-19(15-28-23)17-31(3)4/h6-8,13-16H,1,9-12,17H2,2-5H3,(H,28,29,30)
• InChIKey: YEYNIMGLTASSDW-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one (CID 153291282) is 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccc(CN(C)C)cn4)s3)c(C)cc2OC)CC1.

What is the InChIKey of 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is YEYNIMGLTASSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S2/c1-6-24(34)32-9-11-33(12-10-32)26(35)20-14-22(18(2)13-21(20)36-5)37-25-16-29-27(38-25)30-23-8-7-19(15-28-23)17-31(3)4/h6-8,13-16H,1,9-12,17H2,2-5H3,(H,28,29,30).

What are the key properties of 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 552.73 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 153291282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).