N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

About N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100702689) has the molecular formula C31H34N6OS and a molecular weight of 538.72 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound Name	N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID	100702689
Molecular Formula	C31H34N6OS
Molecular Weight	538.72 g/mol
Exact Mass	538.25
IUPAC Name	N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILES	Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1
InChI	InChI=1S/C31H34N6OS/c1-20-8-9-21(2)27(17-20)34-28(38)12-16-36-30(29(35-31(36)39)26-7-5-6-13-33-26)25-18-22(3)37(23(25)4)19-24-10-14-32-15-11-24/h5-11,13-15,17-18,29-30H,12,16,19H2,1-4H3,(H,34,38)(H,35,39)/t29-,30-/m1/s1
InChIKey	HGFBIBWPYGSLAR-LOYHVIPDSA-N
XLogP	5.56
TPSA	75.08 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100702689) is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)c1.

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

The InChIKey is HGFBIBWPYGSLAR-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H34N6OS/c1-20-8-9-21(2)27(17-20)34-28(38)12-16-36-30(29(35-31(36)39)26-7-5-6-13-33-26)25-18-22(3)37(23(25)4)19-24-10-14-32-15-11-24/h5-11,13-15,17-18,29-30H,12,16,19H2,1-4H3,(H,34,38)(H,35,39)/t29-,30-/m1/s1.

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

N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 538.72 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100702689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).