N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide

C21H28N4O3S — CID 30192496

IUPACN-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
SMILESC[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CNC(=O)COc3ccccc3)n2)C1
InChIInChI=1S/C21H28N4O3S/c1-15-8-16(2)11-25(10-15)12-17-14-29-21(23-17)24-19(26)9-22-20(27)13-28-18-6-4-3-5-7-18/h3-7,14-16H,8-13H2,1-2H3,(H,22,27)(H,23,24,26)/t15-,16+
InChIKeyXQECNDRSNLACAU-IYBDPMFKSA-N
MW416.55 g/mol
LogP2.75
Rot. Bonds8

About N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide

N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide (PubChem CID 30192496) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
PubChem CID30192496
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
SMILESC[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CNC(=O)COc3ccccc3)n2)C1
InChIInChI=1S/C21H28N4O3S/c1-15-8-16(2)11-25(10-15)12-17-14-29-21(23-17)24-19(26)9-22-20(27)13-28-18-6-4-3-5-7-18/h3-7,14-16H,8-13H2,1-2H3,(H,22,27)(H,23,24,26)/t15-,16+
InChIKeyXQECNDRSNLACAU-IYBDPMFKSA-N
XLogP2.75
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 55490000
2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 25485196
2-(4-cyanophenoxy)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 25486653
4-chloro-N-[2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 42934456
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420
N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 30193598
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 42897621
N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide
CID 51959514
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 43041567
N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 25474469
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 25487242
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 74646183

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide?
The IUPAC name of N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide (CID 30192496) is N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide.
What is the SMILES notation for N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide?
The canonical SMILES for N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide is C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)CNC(=O)COc3ccccc3)n2)C1.
What is the InChIKey of N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide?
The InChIKey is XQECNDRSNLACAU-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-15-8-16(2)11-25(10-15)12-17-14-29-21(23-17)24-19(26)9-22-20(27)13-28-18-6-4-3-5-7-18/h3-7,14-16H,8-13H2,1-2H3,(H,22,27)(H,23,24,26)/t15-,16+.
What are the key properties of N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide?
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide has a molecular weight of 416.55 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide is sourced from PubChem (CID 30192496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).