methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate

C18H22N2O2S — CID 75421629

IUPACmethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C18H22N2O2S/c1-14-19-16(13-23-14)12-20-10-8-18(9-11-20,17(21)22-2)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3
InChIKeyICQCHDULGXFJPF-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.16
Rot. Bonds4

About methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 75421629) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate
PubChem CID75421629
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Namemethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C18H22N2O2S/c1-14-19-16(13-23-14)12-20-10-8-18(9-11-20,17(21)22-2)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3
InChIKeyICQCHDULGXFJPF-UHFFFAOYSA-N
XLogP3.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(4-phenyloxan-4-yl)piperidine-4-carboxamide
CID 139000344
N-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 13345423
[1-(4-bromophenyl)cyclobutyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55685500
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-1,3-thiazole
CID 157011120
2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 51308016
N-methyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 131652778
4-(3-fluoroanilino)-N-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 155871466
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
4-(3-fluoroanilino)-N,N-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 155871248

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate (CID 75421629) is methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(Cc2csc(C)n2)CC1.
What is the InChIKey of methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is ICQCHDULGXFJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14-19-16(13-23-14)12-20-10-8-18(9-11-20,17(21)22-2)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3.
What are the key properties of methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 75421629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).