4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide

C29H34N4O2S — CID 11306644

IUPAC4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3cncs3)CC2)c2ccccc2NC(C)=O)cc1
InChIInChI=1S/C29H34N4O2S/c1-4-33(5-2)29(35)24-12-10-22(11-13-24)28(26-8-6-7-9-27(26)31-21(3)34)23-14-16-32(17-15-23)19-25-18-30-20-36-25/h6-13,18,20H,4-5,14-17,19H2,1-3H3,(H,31,34)
InChIKeyQTFFCZXDIURGSY-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.68
Rot. Bonds8

About 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide

4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide (PubChem CID 11306644) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
PubChem CID11306644
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3cncs3)CC2)c2ccccc2NC(C)=O)cc1
InChIInChI=1S/C29H34N4O2S/c1-4-33(5-2)29(35)24-12-10-22(11-13-24)28(26-8-6-7-9-27(26)31-21(3)34)23-14-16-32(17-15-23)19-25-18-30-20-36-25/h6-13,18,20H,4-5,14-17,19H2,1-3H3,(H,31,34)
InChIKeyQTFFCZXDIURGSY-UHFFFAOYSA-N
XLogP5.68
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[[4-(diethylcarbamoyl)phenyl]-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]phenyl]carbamate
CID 11191502
N,N-diethyl-4-[(2-hydrazinylphenyl)-piperidin-4-ylidenemethyl]benzamide
CID 142966960
N,N-diethyl-4-[[2-[(2-phenylacetyl)amino]phenyl]-piperidin-4-ylidenemethyl]benzamide
CID 11431614
4-[(1-benzylpiperidin-4-ylidene)-(4-chlorophenyl)methyl]-N,N-diethylbenzamide
CID 23435903
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 10006938
N,N-diethyl-4-[[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
CID 10117292
4-[[2-(cyclopentanecarbonylamino)phenyl]-piperidin-4-ylidenemethyl]-N,N-diethylbenzamide
CID 11487995
N,N-diethyl-4-[[1-(3-methylbut-2-enyl)piperidin-4-ylidene]-phenylmethyl]benzamide
CID 10549849
4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide
CID 11420674
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide
CID 10277998
N,N-diethyl-4-[[2-[(2-fluorophenyl)sulfonylamino]phenyl]-piperidin-4-ylidenemethyl]benzamide
CID 11421066

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide (CID 11306644) is 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3cncs3)CC2)c2ccccc2NC(C)=O)cc1.
What is the InChIKey of 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The InChIKey is QTFFCZXDIURGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-4-33(5-2)29(35)24-12-10-22(11-13-24)28(26-8-6-7-9-27(26)31-21(3)34)23-14-16-32(17-15-23)19-25-18-30-20-36-25/h6-13,18,20H,4-5,14-17,19H2,1-3H3,(H,31,34).
What are the key properties of 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide has a molecular weight of 502.68 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamidophenyl)-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 11306644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).