5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol

C26H28N4OS — CID 136725881

IUPAC5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1c1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C26H28N4OS/c1-17-12-14-29(15-13-17)20-8-10-21(11-9-20)30-16-22(31)23(25(30)27)26-28-24(18(2)32-26)19-6-4-3-5-7-19/h3-11,17,27,31H,12-16H2,1-2H3/b27-25-
InChIKeyKAILZEJAPVLZTM-RFBIWTDZSA-N
MW444.60 g/mol
LogP6.12
Rot. Bonds4

About 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol

5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol (PubChem CID 136725881) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol
PubChem CID136725881
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1c1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C26H28N4OS/c1-17-12-14-29(15-13-17)20-8-10-21(11-9-20)30-16-22(31)23(25(30)27)26-28-24(18(2)32-26)19-6-4-3-5-7-19/h3-11,17,27,31H,12-16H2,1-2H3/b27-25-
InChIKeyKAILZEJAPVLZTM-RFBIWTDZSA-N
XLogP6.12
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725930
1-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725940
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
CID 135653617
1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725047
2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725867
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136725048
4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide
CID 136725084
1-(2,5-dimethoxyphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725947
5-imino-1-(3-methylbutyl)-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135888463
1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725071
1-(furan-2-ylmethyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725894

Frequently Asked Questions

What is the IUPAC name of 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol (CID 136725881) is 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3)c(C)s2)=C(O)CN1c1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol?
The InChIKey is KAILZEJAPVLZTM-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-17-12-14-29(15-13-17)20-8-10-21(11-9-20)30-16-22(31)23(25(30)27)26-28-24(18(2)32-26)19-6-4-3-5-7-19/h3-11,17,27,31H,12-16H2,1-2H3/b27-25-.
What are the key properties of 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol?
5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol has a molecular weight of 444.60 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136725881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).