4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol

C18H28N4OS — CID 135652713

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C18H28N4OS/c1-10-11(2)24-16(20-10)14-13(23)9-22(15(14)19)12-7-17(3,4)21-18(5,6)8-12/h12,19,21,23H,7-9H2,1-6H3/b19-15+
InChIKeyDUIXJNPAWMBOPI-XDJHFCHBSA-N
MW348.52 g/mol
LogP3.63
Rot. Bonds2

About 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol

4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol (PubChem CID 135652713) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol
PubChem CID135652713
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C18H28N4OS/c1-10-11(2)24-16(20-10)14-13(23)9-22(15(14)19)12-7-17(3,4)21-18(5,6)8-12/h12,19,21,23H,7-9H2,1-6H3/b19-15+
InChIKeyDUIXJNPAWMBOPI-XDJHFCHBSA-N
XLogP3.63
TPSA72.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol (CID 135652713) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol is [H]/N=C1\C(c2nc(C)c(C)s2)=C(O)CN1C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol?
The InChIKey is DUIXJNPAWMBOPI-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-10-11(2)24-16(20-10)14-13(23)9-22(15(14)19)12-7-17(3,4)21-18(5,6)8-12/h12,19,21,23H,7-9H2,1-6H3/b19-15+.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol has a molecular weight of 348.52 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2,2,6,6-tetramethylpiperidin-4-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135652713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).