N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C29H29ClN6OS — CID 100548065

About N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100548065) has the molecular formula C29H29ClN6OS and a molecular weight of 545.11 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100548065
• Molecular Formula: C29H29ClN6OS
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1-c1cccnc1
• InChI: InChI=1S/C29H29ClN6OS/c1-17(2)28(37)33-24-11-10-20(15-23(24)30)36-27(26(34-29(36)38)25-9-5-6-13-32-25)22-14-18(3)35(19(22)4)21-8-7-12-31-16-21/h5-17,26-27H,1-4H3,(H,33,37)(H,34,38)/t26-,27+/m0/s1
• InChIKey: NGDVQROHSDYKBI-RRPNLBNLSA-N
• XLogP: 6.31
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	6.31
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 N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100548065) is N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1-c1cccnc1.

What is the InChIKey of N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is NGDVQROHSDYKBI-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H29ClN6OS/c1-17(2)28(37)33-24-11-10-20(15-23(24)30)36-27(26(34-29(36)38)25-9-5-6-13-32-25)22-14-18(3)35(19(22)4)21-8-7-12-31-16-21/h5-17,26-27H,1-4H3,(H,33,37)(H,34,38)/t26-,27+/m0/s1.

What are the key properties of N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 545.11 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100548065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).