2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

C29H30N6OS — CID 133157420

About 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 133157420) has the molecular formula C29H30N6OS and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 133157420
• Molecular Formula: C29H30N6OS
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C29H30N6OS/c1-19(2)28(36)32-23-13-12-22(17-20(23)3)35-27(26(33-29(35)37)24-10-5-7-15-31-24)25-11-8-16-34(25)18-21-9-4-6-14-30-21/h4-17,19,26-27H,18H2,1-3H3,(H,32,36)(H,33,37)
• InChIKey: NYECSOJMJYTPIJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	5.41
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 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 133157420) is 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

What is the SMILES notation for 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The canonical SMILES for 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)ccc1NC(=O)C(C)C.

What is the InChIKey of 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The InChIKey is NYECSOJMJYTPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6OS/c1-19(2)28(36)32-23-13-12-22(17-20(23)3)35-27(26(33-29(35)37)24-10-5-7-15-31-24)25-11-8-16-34(25)18-21-9-4-6-14-30-21/h4-17,19,26-27H,18H2,1-3H3,(H,32,36)(H,33,37).

What are the key properties of 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 510.67 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-methyl-4-[4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 133157420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).