N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C22H22N4O2S2 — CID 100590770

IUPACN-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1NC(C)=O
InChIInChI=1S/C22H22N4O2S2/c1-13-7-10-19(30-13)21-20(16-6-4-5-11-23-16)25-22(29)26(21)15-8-9-18(28-3)17(12-15)24-14(2)27/h4-12,20-21H,1-3H3,(H,24,27)(H,25,29)/t20-,21+/m0/s1
InChIKeyDTKMTQZSBQLVSP-LEWJYISDSA-N
MW438.58 g/mol
LogP4.60
Rot. Bonds5

About N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100590770) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID100590770
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC NameN-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1NC(C)=O
InChIInChI=1S/C22H22N4O2S2/c1-13-7-10-19(30-13)21-20(16-6-4-5-11-23-16)25-22(29)26(21)15-8-9-18(28-3)17(12-15)24-14(2)27/h4-12,20-21H,1-3H3,(H,24,27)(H,25,29)/t20-,21+/m0/s1
InChIKeyDTKMTQZSBQLVSP-LEWJYISDSA-N
XLogP4.60
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.60
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-[(4S,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100584737
N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 133243665
N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
CID 100590694
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
1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224433
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-[(4S,5S)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100594708
N-[5-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100594691
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100590770) is N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1NC(C)=O.
What is the InChIKey of N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The InChIKey is DTKMTQZSBQLVSP-LEWJYISDSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-13-7-10-19(30-13)21-20(16-6-4-5-11-23-16)25-22(29)26(21)15-8-9-18(28-3)17(12-15)24-14(2)27/h4-12,20-21H,1-3H3,(H,24,27)(H,25,29)/t20-,21+/m0/s1.
What are the key properties of N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
N-[2-methoxy-5-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 4.60, 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-[(4R,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100590770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).