1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide

C23H28N4O3S2 — CID 95094197

About 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide

1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide (PubChem CID 95094197) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide
• PubChem CID: 95094197
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide
• SMILES: Cc1nc(-c2cc(S(=O)(=O)NC[C@@H](C)c3ccccc3)cn2C)sc1C(=O)N1CCCC1
• InChI: InChI=1S/C23H28N4O3S2/c1-16(18-9-5-4-6-10-18)14-24-32(29,30)19-13-20(26(3)15-19)22-25-17(2)21(31-22)23(28)27-11-7-8-12-27/h4-6,9-10,13,15-16,24H,7-8,11-12,14H2,1-3H3/t16-/m1/s1
• InChIKey: SJKUSQOZBJGHCQ-MRXNPFEDSA-N
• XLogP: 3.78
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide?

The IUPAC name of 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide (CID 95094197) is 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide.

What is the SMILES notation for 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide?

The canonical SMILES for 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide is Cc1nc(-c2cc(S(=O)(=O)NC[C@@H](C)c3ccccc3)cn2C)sc1C(=O)N1CCCC1.

What is the InChIKey of 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide?

The InChIKey is SJKUSQOZBJGHCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-16(18-9-5-4-6-10-18)14-24-32(29,30)19-13-20(26(3)15-19)22-25-17(2)21(31-22)23(28)27-11-7-8-12-27/h4-6,9-10,13,15-16,24H,7-8,11-12,14H2,1-3H3/t16-/m1/s1.

What are the key properties of 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide?

1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide has a molecular weight of 472.64 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 95094197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).