benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate

C32H33N3O6S — CID 59486639

IUPACbenzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCOc1ccc(-c2nc(C3(C(=O)OCc4ccccc4)CCN(C(=O)N(C)O)CC3)sc2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C32H33N3O6S/c1-34(39)31(38)35-18-16-32(17-19-35,30(37)41-21-23-6-4-3-5-7-23)29-33-27(24-12-14-26(40-2)15-13-24)28(42-29)25-10-8-22(20-36)9-11-25/h3-15,36,39H,16-21H2,1-2H3
InChIKeyPXLKGSDTBZZHSO-UHFFFAOYSA-N
MW587.70 g/mol
LogP5.50
Rot. Bonds8

About benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate

benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 59486639) has the molecular formula C32H33N3O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID59486639
Molecular FormulaC32H33N3O6S
Molecular Weight587.70 g/mol
Exact Mass587.21
IUPAC Namebenzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCOc1ccc(-c2nc(C3(C(=O)OCc4ccccc4)CCN(C(=O)N(C)O)CC3)sc2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C32H33N3O6S/c1-34(39)31(38)35-18-16-32(17-19-35,30(37)41-21-23-6-4-3-5-7-23)29-33-27(24-12-14-26(40-2)15-13-24)28(42-29)25-10-8-22(20-36)9-11-25/h3-15,36,39H,16-21H2,1-2H3
InChIKeyPXLKGSDTBZZHSO-UHFFFAOYSA-N
XLogP5.50
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[hydroxy(methyl)carbamoyl]-4-[4-(4-methoxyphenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-4-carboxylic acid
CID 59486721
4-[4,5-bis[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexan-1-one
CID 71196833
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268
4-acetamido-4-[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylpiperidine-1-carboxamide
CID 59486588
[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-phenylmethanone
CID 58659891
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
4-formyl-N-hydroxy-4-[5-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)-1,3-oxazol-2-yl]-N-methylpiperidine-1-carboxamide
CID 89031770
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
[4-[3-(4-methoxyphenyl)benzo[g]quinoxalin-2-yl]phenyl]methanol
CID 162475875
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 8527029
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 59486639) is benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate is COc1ccc(-c2nc(C3(C(=O)OCc4ccccc4)CCN(C(=O)N(C)O)CC3)sc2-c2ccc(CO)cc2)cc1.
What is the InChIKey of benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is PXLKGSDTBZZHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6S/c1-34(39)31(38)35-18-16-32(17-19-35,30(37)41-21-23-6-4-3-5-7-23)29-33-27(24-12-14-26(40-2)15-13-24)28(42-29)25-10-8-22(20-36)9-11-25/h3-15,36,39H,16-21H2,1-2H3.
What are the key properties of benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate?
benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[hydroxy(methyl)carbamoyl]-4-[5-[4-(hydroxymethyl)phenyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 59486639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).