N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

About N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100547775) has the molecular formula C31H33Cl2N5OS and a molecular weight of 594.61 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name	N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
PubChem CID	100547775
Molecular Formula	C31H33Cl2N5OS
Molecular Weight	594.61 g/mol
Exact Mass	593.18
IUPAC Name	N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
SMILES	CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)cc21
InChI	InChI=1S/C31H33Cl2N5OS/c1-17(2)29(39)35-24-11-10-19(13-23(24)33)38-28(27(36-30(38)40)25-9-7-8-12-34-25)21-14-20-18(3)16-31(4,5)37(6)26(20)15-22(21)32/h7-17,27-28H,1-6H3,(H,35,39)(H,36,40)/t27-,28-/m1/s1
InChIKey	RFTXGSXVXXGCOM-VSGBNLITSA-N
XLogP	7.79
TPSA	60.50 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100547775) is N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)cc21.

What is the InChIKey of N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is RFTXGSXVXXGCOM-VSGBNLITSA-N. The full InChI is InChI=1S/C31H33Cl2N5OS/c1-17(2)29(39)35-24-11-10-19(13-23(24)33)38-28(27(36-30(38)40)25-9-7-8-12-34-25)21-14-20-18(3)16-31(4,5)37(6)26(20)15-22(21)32/h7-17,27-28H,1-6H3,(H,35,39)(H,36,40)/t27-,28-/m1/s1.

What are the key properties of N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 594.61 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5R)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100547775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).