tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate

C21H29N5O4S — CID 55842814

IUPACtert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(NC(=O)c2nnc(CN3CCC(NC(=O)OC(C)(C)C)CC3)s2)cc1
InChIInChI=1S/C21H29N5O4S/c1-21(2,3)30-20(28)23-15-9-11-26(12-10-15)13-17-24-25-19(31-17)18(27)22-14-5-7-16(29-4)8-6-14/h5-8,15H,9-13H2,1-4H3,(H,22,27)(H,23,28)
InChIKeyGYCZDRHFEMUGMD-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 55842814) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
PubChem CID55842814
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Nametert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(NC(=O)c2nnc(CN3CCC(NC(=O)OC(C)(C)C)CC3)s2)cc1
InChIInChI=1S/C21H29N5O4S/c1-21(2,3)30-20(28)23-15-9-11-26(12-10-15)13-17-24-25-19(31-17)18(27)22-14-5-7-16(29-4)8-6-14/h5-8,15H,9-13H2,1-4H3,(H,22,27)(H,23,28)
InChIKeyGYCZDRHFEMUGMD-UHFFFAOYSA-N
XLogP3.29
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 48941287
5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55564040
5-[[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319747
N-(4-methoxyphenyl)-5-[[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55682564
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320091
tert-butyl N-[1-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]carbamate
CID 60512700
N-(4-methoxyphenyl)-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55554564
N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86972198
N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate (CID 55842814) is tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate is COc1ccc(NC(=O)c2nnc(CN3CCC(NC(=O)OC(C)(C)C)CC3)s2)cc1.
What is the InChIKey of tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is GYCZDRHFEMUGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-21(2,3)30-20(28)23-15-9-11-26(12-10-15)13-17-24-25-19(31-17)18(27)22-14-5-7-16(29-4)8-6-14/h5-8,15H,9-13H2,1-4H3,(H,22,27)(H,23,28).
What are the key properties of tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 447.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55842814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).