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

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

3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 100708730) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
PubChem CID	100708730
Molecular Formula	C30H32N6OS
Molecular Weight	524.69 g/mol
Exact Mass	524.24
IUPAC Name	3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
SMILES	Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1
InChI	InChI=1S/C30H32N6OS/c1-20-7-6-8-24(17-20)33-27(37)12-16-35-29(28(34-30(35)38)26-9-4-5-13-32-26)25-18-21(2)36(22(25)3)19-23-10-14-31-15-11-23/h4-11,13-15,17-18,28-29H,12,16,19H2,1-3H3,(H,33,37)(H,34,38)/t28-,29+/m1/s1
InChIKey	FUXVQVHPVURJNO-WDYNHAJCSA-N
XLogP	5.25
TPSA	75.08 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.25
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 3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 100708730) is 3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccncc3)c2C)c1.

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

The InChIKey is FUXVQVHPVURJNO-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-20-7-6-8-24(17-20)33-27(37)12-16-35-29(28(34-30(35)38)26-9-4-5-13-32-26)25-18-21(2)36(22(25)3)19-23-10-14-31-15-11-23/h4-11,13-15,17-18,28-29H,12,16,19H2,1-3H3,(H,33,37)(H,34,38)/t28-,29+/m1/s1.

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

3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 524.69 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 100708730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).