N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C31H39ClN6O2S — CID 100548728

About N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100548728) has the molecular formula C31H39ClN6O2S and a molecular weight of 595.21 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100548728
• Molecular Formula: C31H39ClN6O2S
• Molecular Weight: 595.21 g/mol
• Exact Mass: 594.25
• IUPAC Name: N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-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)n1CCCN1CCOCC1
• InChI: InChI=1S/C31H39ClN6O2S/c1-20(2)30(39)34-26-10-9-23(19-25(26)32)38-29(28(35-31(38)41)27-8-5-6-11-33-27)24-18-21(3)37(22(24)4)13-7-12-36-14-16-40-17-15-36/h5-6,8-11,18-20,28-29H,7,12-17H2,1-4H3,(H,34,39)(H,35,41)/t28-,29+/m1/s1
• InChIKey: YONARXUQKWZZSB-WDYNHAJCSA-N
• XLogP: 5.65
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.21
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100548728) is N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-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)n1CCCN1CCOCC1.

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

The InChIKey is YONARXUQKWZZSB-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H39ClN6O2S/c1-20(2)30(39)34-26-10-9-23(19-25(26)32)38-29(28(35-31(38)41)27-8-5-6-11-33-27)24-18-21(3)37(22(24)4)13-7-12-36-14-16-40-17-15-36/h5-6,8-11,18-20,28-29H,7,12-17H2,1-4H3,(H,34,39)(H,35,41)/t28-,29+/m1/s1.

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

N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 595.21 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100548728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).