4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid

C24H27N3O3S — CID 159339425

IUPAC4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
SMILESCc1cn(Cc2csc(N3CCCCC3)n2)c(C(=O)Cc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C24H27N3O3S/c1-16-13-27(14-20-15-31-24(25-20)26-10-4-3-5-11-26)22(17(16)2)21(28)12-18-6-8-19(9-7-18)23(29)30/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,29,30)
InChIKeyLFYLNAZBZNUFLT-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.72
Rot. Bonds7

About 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid

4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 159339425) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
PubChem CID159339425
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
SMILESCc1cn(Cc2csc(N3CCCCC3)n2)c(C(=O)Cc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C24H27N3O3S/c1-16-13-27(14-20-15-31-24(25-20)26-10-4-3-5-11-26)22(17(16)2)21(28)12-18-6-8-19(9-7-18)23(29)30/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,29,30)
InChIKeyLFYLNAZBZNUFLT-UHFFFAOYSA-N
XLogP4.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463555
1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone
CID 159771460
methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 160950755
4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
CID 157280577
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
2-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501171
4-[[4-methyl-1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463492
3,4-dimethyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 110398045
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62757081
1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone
CID 62751666
acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 154905954

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid (CID 159339425) is 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid is Cc1cn(Cc2csc(N3CCCCC3)n2)c(C(=O)Cc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?
The InChIKey is LFYLNAZBZNUFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-13-27(14-20-15-31-24(25-20)26-10-4-3-5-11-26)22(17(16)2)21(28)12-18-6-8-19(9-7-18)23(29)30/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?
4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 437.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 159339425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).