N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

C31H31N5O6S — CID 100546242

IUPACN-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCOc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C31H31N5O6S/c1-31(2,3)29(37)33-21-12-10-18(16-26(21)41-5)35-28(27(34-30(35)43)22-8-6-7-15-32-22)24-14-13-23(42-24)20-11-9-19(36(38)39)17-25(20)40-4/h6-17,27-28H,1-5H3,(H,33,37)(H,34,43)/t27-,28-/m0/s1
InChIKeyQQBIQWIUZRASLU-NSOVKSMOSA-N
MW601.69 g/mol
LogP6.43
Rot. Bonds8

About N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 100546242) has the molecular formula C31H31N5O6S and a molecular weight of 601.69 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID100546242
Molecular FormulaC31H31N5O6S
Molecular Weight601.69 g/mol
Exact Mass601.20
IUPAC NameN-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
SMILESCOc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C31H31N5O6S/c1-31(2,3)29(37)33-21-12-10-18(16-26(21)41-5)35-28(27(34-30(35)43)22-8-6-7-15-32-22)24-14-13-23(42-24)20-11-9-19(36(38)39)17-25(20)40-4/h6-17,27-28H,1-5H3,(H,33,37)(H,34,43)/t27-,28-/m0/s1
InChIKeyQQBIQWIUZRASLU-NSOVKSMOSA-N
XLogP6.43
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-methoxy-4-[5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 133242508
N-[4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100558906
N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
CID 100552597
2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100571790
1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158514
N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100644064
5-[5-[(4S,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 100545917
methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100547056
(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100521467
2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100590474
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157620
5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222163

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 100546242) is N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)ccc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is QQBIQWIUZRASLU-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H31N5O6S/c1-31(2,3)29(37)33-21-12-10-18(16-26(21)41-5)35-28(27(34-30(35)43)22-8-6-7-15-32-22)24-14-13-23(42-24)20-11-9-19(36(38)39)17-25(20)40-4/h6-17,27-28H,1-5H3,(H,33,37)(H,34,43)/t27-,28-/m0/s1.
What are the key properties of N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?
N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 601.69 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100546242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).