N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide

C21H20N4O2S2 — CID 100590694

IUPACN-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1NC(C)=O
InChIInChI=1S/C21H20N4O2S2/c1-13(26)23-16-12-14(8-9-17(16)27-2)25-20(18-7-5-11-29-18)19(24-21(25)28)15-6-3-4-10-22-15/h3-12,19-20H,1-2H3,(H,23,26)(H,24,28)/t19-,20+/m1/s1
InChIKeyCZEDFFBQZBMYDL-UXHICEINSA-N
MW424.55 g/mol
LogP4.29
Rot. Bonds5

About N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide

N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100590694) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
PubChem CID100590694
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC NameN-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1NC(C)=O
InChIInChI=1S/C21H20N4O2S2/c1-13(26)23-16-12-14(8-9-17(16)27-2)25-20(18-7-5-11-29-18)19(24-21(25)28)15-6-3-4-10-22-15/h3-12,19-20H,1-2H3,(H,23,26)(H,24,28)/t19-,20+/m1/s1
InChIKeyCZEDFFBQZBMYDL-UXHICEINSA-N
XLogP4.29
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.29
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

2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
CID 100584664
N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100590770
N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 133243665
N-[5-[(4S,5R)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100591836
N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100591093
N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100592441
N-[5-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 133243831
N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100593900
N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
CID 100584807
N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
CID 100596021
N-[5-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100591448
N-[2-methoxy-5-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591190

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide (CID 100590694) is N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccs2)cc1NC(C)=O.
What is the InChIKey of N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?
The InChIKey is CZEDFFBQZBMYDL-UXHICEINSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13(26)23-16-12-14(8-9-17(16)27-2)25-20(18-7-5-11-29-18)19(24-21(25)28)15-6-3-4-10-22-15/h3-12,19-20H,1-2H3,(H,23,26)(H,24,28)/t19-,20+/m1/s1.
What are the key properties of N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?
N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100590694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).