4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide

C25H33N7O4S2 — CID 59285103

About 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide

4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide (PubChem CID 59285103) has the molecular formula C25H33N7O4S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide
• PubChem CID: 59285103
• Molecular Formula: C25H33N7O4S2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.20
• IUPAC Name: 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide
• SMILES: CNC(=O)N1CCN(Cc2cnc(NC(=O)/C(=N/N3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1
• InChI: InChI=1S/C25H33N7O4S2/c1-26-25(34)31-14-12-30(13-15-31)17-19-16-27-24(37-19)28-23(33)22(29-32-10-2-3-11-32)18-4-6-20(7-5-18)38(35,36)21-8-9-21/h4-7,16,21H,2-3,8-15,17H2,1H3,(H,26,34)(H,27,28,33)/b29-22+
• InChIKey: MFHJQSQEDAWDLT-QUPMIFSKSA-N
• XLogP: 1.97
• TPSA: 127.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide (CID 59285103) is 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(Cc2cnc(NC(=O)/C(=N/N3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1.

What is the InChIKey of 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide?

The InChIKey is MFHJQSQEDAWDLT-QUPMIFSKSA-N. The full InChI is InChI=1S/C25H33N7O4S2/c1-26-25(34)31-14-12-30(13-15-31)17-19-16-27-24(37-19)28-23(33)22(29-32-10-2-3-11-32)18-4-6-20(7-5-18)38(35,36)21-8-9-21/h4-7,16,21H,2-3,8-15,17H2,1H3,(H,26,34)(H,27,28,33)/b29-22+.

What are the key properties of 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide?

4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 559.72 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 59285103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).