N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C27H31N5O3S — CID 100715161

About N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100715161) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100715161
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1
• InChI: InChI=1S/C27H31N5O3S/c1-34-23-12-3-2-9-20(23)29-24(33)13-16-32-26(25(30-27(32)36)21-10-4-5-14-28-21)22-11-6-15-31(22)18-19-8-7-17-35-19/h2-6,9-12,14-15,19,25-26H,7-8,13,16-18H2,1H3,(H,29,33)(H,30,36)/t19-,25-,26+/m0/s1
• InChIKey: NGFWXXJOQJBZIG-RRWZXMNXSA-N
• XLogP: 4.07
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100715161) is N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1.

What is the InChIKey of N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is NGFWXXJOQJBZIG-RRWZXMNXSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-34-23-12-3-2-9-20(23)29-24(33)13-16-32-26(25(30-27(32)36)21-10-4-5-14-28-21)22-11-6-15-31(22)18-19-8-7-17-35-19/h2-6,9-12,14-15,19,25-26H,7-8,13,16-18H2,1H3,(H,29,33)(H,30,36)/t19-,25-,26+/m0/s1.

What are the key properties of N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 505.64 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-3-[(4R,5S)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100715161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).