N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

C30H32N6O2S — CID 100563623

About N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100563623) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 100563623
• Molecular Formula: C30H32N6O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1OC
• InChI: InChI=1S/C30H32N6O2S/c1-5-27(37)32-23-16-15-22(19-26(23)38-4)36-29(28(33-30(36)39)24-9-6-7-17-31-24)25-10-8-18-35(25)21-13-11-20(12-14-21)34(2)3/h6-19,28-29H,5H2,1-4H3,(H,32,37)(H,33,39)/t28-,29-/m0/s1
• InChIKey: ZCVDIQHGGFCXHJ-VMPREFPWSA-N
• XLogP: 5.47
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100563623) is N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1OC.

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

The InChIKey is ZCVDIQHGGFCXHJ-VMPREFPWSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-5-27(37)32-23-16-15-22(19-26(23)38-4)36-29(28(33-30(36)39)24-9-6-7-17-31-24)25-10-8-18-35(25)21-13-11-20(12-14-21)34(2)3/h6-19,28-29H,5H2,1-4H3,(H,32,37)(H,33,39)/t28-,29-/m0/s1.

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

N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 540.69 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100563623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).