2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide

C25H29N5O2S — CID 100580075

About 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide (PubChem CID 100580075) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100580075
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1C
• InChI: InChI=1S/C25H29N5O2S/c1-15-12-18(9-10-20(15)27-22(31)14-32-5)30-24(19-13-16(2)29(4)17(19)3)23(28-25(30)33)21-8-6-7-11-26-21/h6-13,23-24H,14H2,1-5H3,(H,27,31)(H,28,33)/t23-,24+/m1/s1
• InChIKey: ZRXWLYWKSPNQFW-RPWUZVMVSA-N
• XLogP: 4.11
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide (CID 100580075) is 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1C.

What is the InChIKey of 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

The InChIKey is ZRXWLYWKSPNQFW-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-15-12-18(9-10-20(15)27-22(31)14-32-5)30-24(19-13-16(2)29(4)17(19)3)23(28-25(30)33)21-8-6-7-11-26-21/h6-13,23-24H,14H2,1-5H3,(H,27,31)(H,28,33)/t23-,24+/m1/s1.

What are the key properties of 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide has a molecular weight of 463.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100580075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).