5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide

C26H32ClN3O2S — CID 134082530

IUPAC5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide
SMILESCCN(CC)C(=O)c1cc(-c2csc(COc3ccccc3Cl)n2)n(C2CCCCC2)c1C
InChIInChI=1S/C26H32ClN3O2S/c1-4-29(5-2)26(31)20-15-23(30(18(20)3)19-11-7-6-8-12-19)22-17-33-25(28-22)16-32-24-14-10-9-13-21(24)27/h9-10,13-15,17,19H,4-8,11-12,16H2,1-3H3
InChIKeyAIFGVOUEXVRLTD-UHFFFAOYSA-N
MW486.08 g/mol
LogP7.14
Rot. Bonds8

About 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide (PubChem CID 134082530) has the molecular formula C26H32ClN3O2S and a molecular weight of 486.08 g/mol. Its IUPAC name is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide
PubChem CID134082530
Molecular FormulaC26H32ClN3O2S
Molecular Weight486.08 g/mol
Exact Mass485.19
IUPAC Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide
SMILESCCN(CC)C(=O)c1cc(-c2csc(COc3ccccc3Cl)n2)n(C2CCCCC2)c1C
InChIInChI=1S/C26H32ClN3O2S/c1-4-29(5-2)26(31)20-15-23(30(18(20)3)19-11-7-6-8-12-19)22-17-33-25(28-22)16-32-24-14-10-9-13-21(24)27/h9-10,13-15,17,19H,4-8,11-12,16H2,1-3H3
InChIKeyAIFGVOUEXVRLTD-UHFFFAOYSA-N
XLogP7.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.08
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10781181, Example 48
CID 132017335
2-[2-[(2-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 177645063
N-[2-(2-chlorophenoxy)ethyl]-2-(4-fluorophenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 27448068
N-[2-(2-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 46429536
5-[2-[(2-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 134082025
5-[2-[(2-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[(2-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 134082069
5-[2-[(2-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
CID 134082070
1-[(4-Chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082106
1-[(3-Chlorophenyl)methyl]-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082114
5-[2-(2-Chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134082116
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46013195
N-({2-[(2,5-Dichlorophenoxy)methyl]-1,3-thiazol-4-YL}methyl)-4-methyl-N-(propan-2-YL)benzamide
CID 46013210

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide (CID 134082530) is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide is CCN(CC)C(=O)c1cc(-c2csc(COc3ccccc3Cl)n2)n(C2CCCCC2)c1C.
What is the InChIKey of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide?
The InChIKey is AIFGVOUEXVRLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2S/c1-4-29(5-2)26(31)20-15-23(30(18(20)3)19-11-7-6-8-12-19)22-17-33-25(28-22)16-32-24-14-10-9-13-21(24)27/h9-10,13-15,17,19H,4-8,11-12,16H2,1-3H3.
What are the key properties of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide?
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide has a molecular weight of 486.08 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-cyclohexyl-N,N-diethyl-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 134082530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).