N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C32H33N5O2S — CID 100540092

IUPACN-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1
InChIInChI=1S/C32H33N5O2S/c38-29(22-39-27-11-5-2-6-12-27)34-24-14-16-26(17-15-24)37-31(30(35-32(37)40)28-13-7-8-19-33-28)23-18-20-36(21-23)25-9-3-1-4-10-25/h2,5-8,11-21,25,30-31H,1,3-4,9-10,22H2,(H,34,38)(H,35,40)/t30-,31-/m1/s1
InChIKeyCOPIBQDLZIQHNC-FIRIVFDPSA-N
MW551.72 g/mol
LogP6.58
Rot. Bonds8

About N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100540092) has the molecular formula C32H33N5O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
PubChem CID100540092
Molecular FormulaC32H33N5O2S
Molecular Weight551.72 g/mol
Exact Mass551.24
IUPAC NameN-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1
InChIInChI=1S/C32H33N5O2S/c38-29(22-39-27-11-5-2-6-12-27)34-24-14-16-26(17-15-24)37-31(30(35-32(37)40)28-13-7-8-19-33-28)23-18-20-36(21-23)25-9-3-1-4-10-25/h2,5-8,11-21,25,30-31H,1,3-4,9-10,22H2,(H,34,38)(H,35,40)/t30-,31-/m1/s1
InChIKeyCOPIBQDLZIQHNC-FIRIVFDPSA-N
XLogP6.58
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 56.58
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

5-(1-cyclohexylpyrrol-3-yl)-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158686
N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100565445
N-[4-[(4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100565426
N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100577797
(4S,5S)-5-(1-cyclohexylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602795
2-phenoxy-N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100534816
N-[4-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100534542
2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100571854
2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
CID 100534579
5-(1-cyclopentylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244091
2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
CID 100540262
N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100535479

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?
The IUPAC name of N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100540092) is N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1.
What is the InChIKey of N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?
The InChIKey is COPIBQDLZIQHNC-FIRIVFDPSA-N. The full InChI is InChI=1S/C32H33N5O2S/c38-29(22-39-27-11-5-2-6-12-27)34-24-14-16-26(17-15-24)37-31(30(35-32(37)40)28-13-7-8-19-33-28)23-18-20-36(21-23)25-9-3-1-4-10-25/h2,5-8,11-21,25,30-31H,1,3-4,9-10,22H2,(H,34,38)(H,35,40)/t30-,31-/m1/s1.
What are the key properties of N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?
N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 551.72 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100540092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).