N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C19H27N4O4S+ — CID 7291764

IUPACN-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C19H26N4O4S/c1-21-18(25)16(13-17(24)20-14-3-5-15(26-2)6-4-14)23(19(21)28)8-7-22-9-11-27-12-10-22/h3-6,16H,7-13H2,1-2H3,(H,20,24)/p+1/t16-/m0/s1
InChIKeyXZHRBUREHSTALK-INIZCTEOSA-O
MW407.52 g/mol
LogP-0.63
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 7291764) has the molecular formula C19H27N4O4S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID7291764
Molecular FormulaC19H27N4O4S+
Molecular Weight407.52 g/mol
Exact Mass407.17
IUPAC NameN-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C19H26N4O4S/c1-21-18(25)16(13-17(24)20-14-3-5-15(26-2)6-4-14)23(19(21)28)8-7-22-9-11-27-12-10-22/h3-6,16H,7-13H2,1-2H3,(H,20,24)/p+1/t16-/m0/s1
InChIKeyXZHRBUREHSTALK-INIZCTEOSA-O
XLogP-0.63
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-[(4R)-1-methyl-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 7291768
N-(4-methoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1389904
N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3756271
2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4148396
N-(4-methoxyphenyl)-2-[1-methyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 53295974
N-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3844987
N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3550562
2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 92654245
methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 23740522
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3140278
methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892719
2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 98182721

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 7291764) is N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CC[NH+]2CCOCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is XZHRBUREHSTALK-INIZCTEOSA-O. The full InChI is InChI=1S/C19H26N4O4S/c1-21-18(25)16(13-17(24)20-14-3-5-15(26-2)6-4-14)23(19(21)28)8-7-22-9-11-27-12-10-22/h3-6,16H,7-13H2,1-2H3,(H,20,24)/p+1/t16-/m0/s1.
What are the key properties of N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 407.52 g/mol, XLogP of -0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 7291764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).