5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol

C19H22N4OS — CID 136725566

IUPAC5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc(C)cs2)=C(O)CN1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H22N4OS/c1-13-12-25-19(21-13)17-16(24)11-23(18(17)20)15-7-5-14(6-8-15)22-9-3-2-4-10-22/h5-8,12,20,24H,2-4,9-11H2,1H3/b20-18+
InChIKeyHPCPAGOUAWVKQF-CZIZESTLSA-N
MW354.48 g/mol
LogP4.21
Rot. Bonds3

About 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol

5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol (PubChem CID 136725566) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
PubChem CID136725566
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc(C)cs2)=C(O)CN1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H22N4OS/c1-13-12-25-19(21-13)17-16(24)11-23(18(17)20)15-7-5-14(6-8-15)22-9-3-2-4-10-22/h5-8,12,20,24H,2-4,9-11H2,1H3/b20-18+
InChIKeyHPCPAGOUAWVKQF-CZIZESTLSA-N
XLogP4.21
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.21
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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 135507106
1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
CID 136725593
6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one
CID 135653370
1-(4-tert-butylphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725474
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 135888438
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872618
1-[(2R)-butan-2-yl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135777975
2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
CID 135653617

Frequently Asked Questions

What is the IUPAC name of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol (CID 136725566) is 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol is [H]/N=C1\C(c2nc(C)cs2)=C(O)CN1c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol?
The InChIKey is HPCPAGOUAWVKQF-CZIZESTLSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-12-25-19(21-13)17-16(24)11-23(18(17)20)15-7-5-14(6-8-15)22-9-3-2-4-10-22/h5-8,12,20,24H,2-4,9-11H2,1H3/b20-18+.
What are the key properties of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol?
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol has a molecular weight of 354.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136725566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).