N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

About N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 100556781) has the molecular formula C31H32ClN5OS and a molecular weight of 558.15 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

Compound Name	N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
PubChem CID	100556781
Molecular Formula	C31H32ClN5OS
Molecular Weight	558.15 g/mol
Exact Mass	557.20
IUPAC Name	N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
SMILES	CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1C
InChI	InChI=1S/C31H32ClN5OS/c1-6-28(38)34-25-13-12-23(15-19(25)3)37-30(29(35-31(37)39)26-9-7-8-14-33-26)24-16-20(4)36(21(24)5)27-17-22(32)11-10-18(27)2/h7-17,29-30H,6H2,1-5H3,(H,34,38)(H,35,39)/t29-,30+/m0/s1
InChIKey	SPUTUNBSGXTJLF-XZWHSSHBSA-N
XLogP	7.28
TPSA	62.19 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.15
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 100556781) is N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

What is the SMILES notation for N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The canonical SMILES for N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1C.

What is the InChIKey of N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The InChIKey is SPUTUNBSGXTJLF-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H32ClN5OS/c1-6-28(38)34-25-13-12-23(15-19(25)3)37-30(29(35-31(37)39)26-9-7-8-14-33-26)24-16-20(4)36(21(24)5)27-17-22(32)11-10-18(27)2/h7-17,29-30H,6H2,1-5H3,(H,34,38)(H,35,39)/t29-,30+/m0/s1.

What are the key properties of N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 558.15 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 100556781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).