3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

C26H31N5OS — CID 100721592

IUPAC3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)(C)C)c1
InChIInChI=1S/C26H31N5OS/c1-18-9-5-6-10-20(18)28-22(32)13-16-31-24(19-12-15-30(17-19)26(2,3)4)23(29-25(31)33)21-11-7-8-14-27-21/h5-12,14-15,17,23-24H,13,16H2,1-4H3,(H,28,32)(H,29,33)/t23-,24+/m1/s1
InChIKeyYCHIXQADFCSEFO-RPWUZVMVSA-N
MW461.64 g/mol
LogP4.95
Rot. Bonds6

About 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 100721592) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
PubChem CID100721592
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)(C)C)c1
InChIInChI=1S/C26H31N5OS/c1-18-9-5-6-10-20(18)28-22(32)13-16-31-24(19-12-15-30(17-19)26(2,3)4)23(29-25(31)33)21-11-7-8-14-27-21/h5-12,14-15,17,23-24H,13,16H2,1-4H3,(H,28,32)(H,29,33)/t23-,24+/m1/s1
InChIKeyYCHIXQADFCSEFO-RPWUZVMVSA-N
XLogP4.95
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.95
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

3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100728289
3-[(4R,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100666722
N-(2-methylphenyl)-3-[5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209676
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100707466
N-(2-ethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100678983
N-(2-methylphenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100725964
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100707571
N-(2-methylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100720090
N-(2-methylphenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100720073
N-naphthalen-1-yl-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100727197
N-naphthalen-1-yl-3-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100727187
N-(2-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100724052

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (CID 100721592) is 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)(C)C)c1.
What is the InChIKey of 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?
The InChIKey is YCHIXQADFCSEFO-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-18-9-5-6-10-20(18)28-22(32)13-16-31-24(19-12-15-30(17-19)26(2,3)4)23(29-25(31)33)21-11-7-8-14-27-21/h5-12,14-15,17,23-24H,13,16H2,1-4H3,(H,28,32)(H,29,33)/t23-,24+/m1/s1.
What are the key properties of 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?
3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 461.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 100721592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).