3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide

C25H28N4O2S — CID 55553417

IUPAC3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
SMILESCc1ccc(-c2nc(C)sc2CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cc1
InChIInChI=1S/C25H28N4O2S/c1-16-6-8-18(9-7-16)24-22(32-17(2)27-24)15-23(30)28-20-14-19(25(26)31)10-11-21(20)29-12-4-3-5-13-29/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,26,31)(H,28,30)
InChIKeyXLKRLBAOQVOIFK-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.70
Rot. Bonds6

About 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide

3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide (PubChem CID 55553417) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
PubChem CID55553417
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
SMILESCc1ccc(-c2nc(C)sc2CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cc1
InChIInChI=1S/C25H28N4O2S/c1-16-6-8-18(9-7-16)24-22(32-17(2)27-24)15-23(30)28-20-14-19(25(26)31)10-11-21(20)29-12-4-3-5-13-29/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,26,31)(H,28,30)
InChIKeyXLKRLBAOQVOIFK-UHFFFAOYSA-N
XLogP4.70
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46700238
N-(2-fluoro-5-methylphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26881825
3-[[2-(4-nitrophenyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269411
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24675902
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2,4-dimethylbenzamide
CID 30218966
3-[[2-(3-methylphenoxy)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 75413856
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55528932
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 30778995
N-(5-carbamoyl-2-piperidin-1-ylphenyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 24675937
3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47075949
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46512844

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide (CID 55553417) is 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide is Cc1ccc(-c2nc(C)sc2CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cc1.
What is the InChIKey of 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide?
The InChIKey is XLKRLBAOQVOIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-6-8-18(9-7-16)24-22(32-17(2)27-24)15-23(30)28-20-14-19(25(26)31)10-11-21(20)29-12-4-3-5-13-29/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,26,31)(H,28,30).
What are the key properties of 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide?
3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide has a molecular weight of 448.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 55553417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).