N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide

C23H25N5OS — CID 100657651

IUPACN-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide
SMILESCc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C
InChIInChI=1S/C23H25N5OS/c1-15-13-18(16(2)27(15)3)22-21(19-11-7-8-12-24-19)26-23(30)28(22)14-20(29)25-17-9-5-4-6-10-17/h4-13,21-22H,14H2,1-3H3,(H,25,29)(H,26,30)/t21-,22-/m0/s1
InChIKeyATXGVCHNRQVYOR-VXKWHMMOSA-N
MW419.55 g/mol
LogP3.65
Rot. Bonds5

About N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide

N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide (PubChem CID 100657651) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide
PubChem CID100657651
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide
SMILESCc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C
InChIInChI=1S/C23H25N5OS/c1-15-13-18(16(2)27(15)3)22-21(19-11-7-8-12-24-19)26-23(30)28(22)14-20(29)25-17-9-5-4-6-10-17/h4-13,21-22H,14H2,1-3H3,(H,25,29)(H,26,30)/t21-,22-/m0/s1
InChIKeyATXGVCHNRQVYOR-VXKWHMMOSA-N
XLogP3.65
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100666821
2-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100658051
2-[5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 133208312
2-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656636
2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 133208318
2-[(4S,5R)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100659664
2-[(4R,5R)-5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100658581
2-[(4R,5S)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100657867
2-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100659001
2-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100657834
2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100658802
2-[(4S,5S)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100656233

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide?
The IUPAC name of N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide (CID 100657651) is N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide.
What is the SMILES notation for N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide?
The canonical SMILES for N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1C.
What is the InChIKey of N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide?
The InChIKey is ATXGVCHNRQVYOR-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-15-13-18(16(2)27(15)3)22-21(19-11-7-8-12-24-19)26-23(30)28(22)14-20(29)25-17-9-5-4-6-10-17/h4-13,21-22H,14H2,1-3H3,(H,25,29)(H,26,30)/t21-,22-/m0/s1.
What are the key properties of N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide?
N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]acetamide is sourced from PubChem (CID 100657651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).