methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate

C33H32N4O4S — CID 22891999

IUPACmethyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cc2cncn2CC2CCN(C(=O)OCc3ccccc3)CC2)nc1-c1cccc2ccccc12
InChIInChI=1S/C33H32N4O4S/c1-40-32(38)31-30(28-13-7-11-25-10-5-6-12-27(25)28)35-29(42-31)18-26-19-34-22-37(26)20-23-14-16-36(17-15-23)33(39)41-21-24-8-3-2-4-9-24/h2-13,19,22-23H,14-18,20-21H2,1H3
InChIKeyKGURRVSCRVXYFT-UHFFFAOYSA-N
MW580.71 g/mol
LogP6.59
Rot. Bonds8

About methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate

methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 22891999) has the molecular formula C33H32N4O4S and a molecular weight of 580.71 g/mol. Its IUPAC name is methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate
PubChem CID22891999
Molecular FormulaC33H32N4O4S
Molecular Weight580.71 g/mol
Exact Mass580.21
IUPAC Namemethyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cc2cncn2CC2CCN(C(=O)OCc3ccccc3)CC2)nc1-c1cccc2ccccc12
InChIInChI=1S/C33H32N4O4S/c1-40-32(38)31-30(28-13-7-11-25-10-5-6-12-27(25)28)35-29(42-31)18-26-19-34-22-37(26)20-23-14-16-36(17-15-23)33(39)41-21-24-8-3-2-4-9-24/h2-13,19,22-23H,14-18,20-21H2,1H3
InChIKeyKGURRVSCRVXYFT-UHFFFAOYSA-N
XLogP6.59
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22891997
benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
CID 18670921
(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960960
(4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 54338674
methyl 4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-c]pyridine-2-carboxylate
CID 58622602
benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
CID 166450865
N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide
CID 142636153
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
CID 75481460
3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960972
benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 142668442
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546

Frequently Asked Questions

What is the IUPAC name of methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate (CID 22891999) is methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Cc2cncn2CC2CCN(C(=O)OCc3ccccc3)CC2)nc1-c1cccc2ccccc12.
What is the InChIKey of methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is KGURRVSCRVXYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4S/c1-40-32(38)31-30(28-13-7-11-25-10-5-6-12-27(25)28)35-29(42-31)18-26-19-34-22-37(26)20-23-14-16-36(17-15-23)33(39)41-21-24-8-3-2-4-9-24/h2-13,19,22-23H,14-18,20-21H2,1H3.
What are the key properties of methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate?
methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 22891999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).