(1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one

C26H37N5O4S2 — CID 172984641

About (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one

(1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one (PubChem CID 172984641) has the molecular formula C26H37N5O4S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one.

Molecular Properties

• Compound Name: (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one
• PubChem CID: 172984641
• Molecular Formula: C26H37N5O4S2
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.23
• IUPAC Name: (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one
• SMILES: COCCCS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Cc2ncc(CN3CCN(C)CC3)s2)cc1
• InChI: InChI=1S/C26H37N5O4S2/c1-29-12-14-30(15-13-29)20-22-19-27-25(36-22)18-24(32)26(28-31-10-3-4-11-31)21-6-8-23(9-7-21)37(33,34)17-5-16-35-2/h6-9,19H,3-5,10-18,20H2,1-2H3/b28-26+
• InChIKey: OQTSCFBKALONEV-BYCLXTJYSA-N
• XLogP: 2.31
• TPSA: 95.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one?

The IUPAC name of (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one (CID 172984641) is (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one.

What is the SMILES notation for (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one?

The canonical SMILES for (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one is COCCCS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Cc2ncc(CN3CCN(C)CC3)s2)cc1.

What is the InChIKey of (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one?

The InChIKey is OQTSCFBKALONEV-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H37N5O4S2/c1-29-12-14-30(15-13-29)20-22-19-27-25(36-22)18-24(32)26(28-31-10-3-4-11-31)21-6-8-23(9-7-21)37(33,34)17-5-16-35-2/h6-9,19H,3-5,10-18,20H2,1-2H3/b28-26+.

What are the key properties of (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one?

(1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one has a molecular weight of 547.75 g/mol, XLogP of 2.31, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[4-(3-methoxypropylsulfonyl)phenyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-1-pyrrolidin-1-yliminopropan-2-one is sourced from PubChem (CID 172984641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).