N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

C28H29N5O3S — CID 100591587

About N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 100591587) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 100591587
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1NC(C)=O
• InChI: InChI=1S/C28H29N5O3S/c1-17-14-22(18(2)32(17)16-21-8-7-13-36-21)27-26(23-9-5-6-12-29-23)31-28(37)33(27)20-10-11-25(35-4)24(15-20)30-19(3)34/h5-15,26-27H,16H2,1-4H3,(H,30,34)(H,31,37)/t26-,27-/m1/s1
• InChIKey: NLGNNUOSCNUFGC-KAYWLYCHSA-N
• XLogP: 5.29
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	5.29
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-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 100591587) is N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccco3)c2C)cc1NC(C)=O.

What is the InChIKey of N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The InChIKey is NLGNNUOSCNUFGC-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-17-14-22(18(2)32(17)16-21-8-7-13-36-21)27-26(23-9-5-6-12-29-23)31-28(37)33(27)20-10-11-25(35-4)24(15-20)30-19(3)34/h5-15,26-27H,16H2,1-4H3,(H,30,34)(H,31,37)/t26-,27-/m1/s1.

What are the key properties of N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 515.64 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 100591587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).