N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C26H34N4O2S — CID 43048081

IUPACN-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCC1CC(C)CN(Cc2csc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)C1
InChIInChI=1S/C26H34N4O2S/c1-19-14-20(2)16-29(15-19)17-23-18-33-26(27-23)28-25(32)22-10-12-30(13-11-22)24(31)9-8-21-6-4-3-5-7-21/h3-9,18-20,22H,10-17H2,1-2H3,(H,27,28,32)/b9-8+
InChIKeyCMDIWZJKHTUFQK-CMDGGOBGSA-N
MW466.65 g/mol
LogP4.51
Rot. Bonds6

About N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 43048081) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID43048081
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC NameN-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCC1CC(C)CN(Cc2csc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)C1
InChIInChI=1S/C26H34N4O2S/c1-19-14-20(2)16-29(15-19)17-23-18-33-26(27-23)28-25(32)22-10-12-30(13-11-22)24(31)9-8-21-6-4-3-5-7-21/h3-9,18-20,22H,10-17H2,1-2H3,(H,27,28,32)/b9-8+
InChIKeyCMDIWZJKHTUFQK-CMDGGOBGSA-N
XLogP4.51
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 32869236
1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 26132372
1-(1,3-benzoxazol-2-yl)-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 26132370
(E)-N-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 51931192
1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 30545185
N-[4-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 46430396
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 33211035
N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 30216768
(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 60578284
1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17491972
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55469440
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 25487242

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 43048081) is N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is CC1CC(C)CN(Cc2csc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)n2)C1.
What is the InChIKey of N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is CMDIWZJKHTUFQK-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-19-14-20(2)16-29(15-19)17-23-18-33-26(27-23)28-25(32)22-10-12-30(13-11-22)24(31)9-8-21-6-4-3-5-7-21/h3-9,18-20,22H,10-17H2,1-2H3,(H,27,28,32)/b9-8+.
What are the key properties of N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 466.65 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 43048081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).