N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

C27H31N3O2S — CID 55896068

IUPACN-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESCc1ccc(Cc2sc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)nc2C)cc1
InChIInChI=1S/C27H31N3O2S/c1-19-8-10-22(11-9-19)18-24-20(2)28-27(33-24)29-26(32)23-14-16-30(17-15-23)25(31)13-12-21-6-4-3-5-7-21/h3-11,23H,12-18H2,1-2H3,(H,28,29,32)
InChIKeyWTMFETVDYHHJOW-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.16
Rot. Bonds7

About N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (PubChem CID 55896068) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
PubChem CID55896068
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC NameN-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESCc1ccc(Cc2sc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)nc2C)cc1
InChIInChI=1S/C27H31N3O2S/c1-19-8-10-22(11-9-19)18-24-20(2)28-27(33-24)29-26(32)23-14-16-30(17-15-23)25(31)13-12-21-6-4-3-5-7-21/h3-11,23H,12-18H2,1-2H3,(H,28,29,32)
InChIKeyWTMFETVDYHHJOW-UHFFFAOYSA-N
XLogP5.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropanecarbonyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 55895685
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46409351
N-(3-methylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113006134
N-(4-methyl-2-pyridinyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46411285
1-[[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122092678
N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]oxolane-3-carboxamide
CID 86849733
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 43837130
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)acetamide
CID 43836367
1-[2-(4-methylphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 26462642
N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-3-carboxamide;hydrochloride
CID 119297288
ethyl N-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]carbamate
CID 46411072

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (CID 55896068) is N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is Cc1ccc(Cc2sc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)nc2C)cc1.
What is the InChIKey of N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The InChIKey is WTMFETVDYHHJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-19-8-10-22(11-9-19)18-24-20(2)28-27(33-24)29-26(32)23-14-16-30(17-15-23)25(31)13-12-21-6-4-3-5-7-21/h3-11,23H,12-18H2,1-2H3,(H,28,29,32).
What are the key properties of N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide has a molecular weight of 461.63 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 55896068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).