2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide

C22H28N4O2S — CID 163368440

IUPAC2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(C(C)C)cc3)CC2)s1
InChIInChI=1S/C22H28N4O2S/c1-15(2)18-4-6-19(7-5-18)25-21(28)12-17-8-10-26(11-9-17)14-20-13-23-22(29-20)24-16(3)27/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,28)(H,23,24,27)
InChIKeyMCXFJOWEFWFHPY-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.39
Rot. Bonds6

About 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide

2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 163368440) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID163368440
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(C(C)C)cc3)CC2)s1
InChIInChI=1S/C22H28N4O2S/c1-15(2)18-4-6-19(7-5-18)25-21(28)12-17-8-10-26(11-9-17)14-20-13-23-22(29-20)24-16(3)27/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,28)(H,23,24,27)
InChIKeyMCXFJOWEFWFHPY-UHFFFAOYSA-N
XLogP4.39
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pha-690509
CID 9902100
Acetamide, N-[4-[2-(2-pyridinylamino)-4-thiazolyl]phenyl]-
CID 973066
N-[5-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135317
2-(pyrazin-2-ylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21911223
2-(pyridin-2-ylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21911293
1-Methyl-N-(5-phenylthiazol-2-yl)piperidine-4-carboxamide
CID 131953480
N-(5-((4-phenylpiperidin-1-yl)methyl)thiazol-2-yl)acetamide
CID 778225
methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate
CID 822778
1-(4-Methylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 324089
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
N-[4-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide
CID 972499

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide (CID 163368440) is 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide is CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(C(C)C)cc3)CC2)s1.
What is the InChIKey of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is MCXFJOWEFWFHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15(2)18-4-6-19(7-5-18)25-21(28)12-17-8-10-26(11-9-17)14-20-13-23-22(29-20)24-16(3)27/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,28)(H,23,24,27).
What are the key properties of 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide?
2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidin-4-ylidene]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 163368440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).