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

C30H31N5O2S — CID 100596021

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

N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide (PubChem CID 100596021) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100596021
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1NC(C)=O
• InChI: InChI=1S/C30H31N5O2S/c1-18-19(2)34(22-11-7-6-8-12-22)20(3)27(18)29-28(24-13-9-10-16-31-24)33-30(38)35(29)23-14-15-26(37-5)25(17-23)32-21(4)36/h6-17,28-29H,1-5H3,(H,32,36)(H,33,38)/t28-,29-/m1/s1
• InChIKey: RQPSGFSMBBERDY-FQLXRVMXSA-N
• XLogP: 5.94
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.94
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 N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide (CID 100596021) is N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)cc1NC(C)=O.

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

The InChIKey is RQPSGFSMBBERDY-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-18-19(2)34(22-11-7-6-8-12-22)20(3)27(18)29-28(24-13-9-10-16-31-24)33-30(38)35(29)23-14-15-26(37-5)25(17-23)32-21(4)36/h6-17,28-29H,1-5H3,(H,32,36)(H,33,38)/t28-,29-/m1/s1.

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

N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide has a molecular weight of 525.68 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100596021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).