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

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

N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100712236) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound Name	N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID	100712236
Molecular Formula	C28H28N6OS
Molecular Weight	496.64 g/mol
Exact Mass	496.20
IUPAC Name	N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILES	Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)c1
InChI	InChI=1S/C28H28N6OS/c1-20-8-6-10-21(18-20)31-25(35)13-17-34-27(26(32-28(34)36)23-11-3-5-15-30-23)24-12-7-16-33(24)19-22-9-2-4-14-29-22/h2-12,14-16,18,26-27H,13,17,19H2,1H3,(H,31,35)(H,32,36)/t26-,27+/m1/s1
InChIKey	AVZOEKSJGCIRIX-SXOMAYOGSA-N
XLogP	4.64
TPSA	75.08 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	4.64
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-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100712236) is N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)c1.

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

The InChIKey is AVZOEKSJGCIRIX-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-20-8-6-10-21(18-20)31-25(35)13-17-34-27(26(32-28(34)36)23-11-3-5-15-30-23)24-12-7-16-33(24)19-22-9-2-4-14-29-22/h2-12,14-16,18,26-27H,13,17,19H2,1H3,(H,31,35)(H,32,36)/t26-,27+/m1/s1.

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

N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 496.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100712236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).