N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C24H27N5O2S — CID 100591175

IUPACN-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1NC(C)=O
InChIInChI=1S/C24H27N5O2S/c1-15(2)28-12-10-17(14-28)23-22(19-7-5-6-11-25-19)27-24(32)29(23)18-8-9-21(31-4)20(13-18)26-16(3)30/h5-15,22-23H,1-4H3,(H,26,30)(H,27,32)/t22-,23+/m1/s1
InChIKeyQOHOAQHRXDWMRI-PKTZIBPZSA-N
MW449.58 g/mol
LogP4.61
Rot. Bonds6

About N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100591175) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID100591175
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1NC(C)=O
InChIInChI=1S/C24H27N5O2S/c1-15(2)28-12-10-17(14-28)23-22(19-7-5-6-11-25-19)27-24(32)29(23)18-8-9-21(31-4)20(13-18)26-16(3)30/h5-15,22-23H,1-4H3,(H,26,30)(H,27,32)/t22-,23+/m1/s1
InChIKeyQOHOAQHRXDWMRI-PKTZIBPZSA-N
XLogP4.61
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.61
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-[2-methoxy-5-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100591190
N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 100541329
N-[5-[(4S,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100595844
N-[5-[(4S,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100595860
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
2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100589973
N-[2-chloro-4-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100573146
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157135
N-[5-[(4R,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
CID 100586266
N-[2-methoxy-5-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
CID 100590694
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-[(4S,5R)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 100591836

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100591175) is N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1NC(C)=O.
What is the InChIKey of N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The InChIKey is QOHOAQHRXDWMRI-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15(2)28-12-10-17(14-28)23-22(19-7-5-6-11-25-19)27-24(32)29(23)18-8-9-21(31-4)20(13-18)26-16(3)30/h5-15,22-23H,1-4H3,(H,26,30)(H,27,32)/t22-,23+/m1/s1.
What are the key properties of N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
N-[2-methoxy-5-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 449.58 g/mol, XLogP of 4.61, 6 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,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100591175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).