N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C23H26N4O3S — CID 86972198

IUPACN-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CN3CCCC(COc4ccccc4)C3)s2)cc1
InChIInChI=1S/C23H26N4O3S/c1-29-19-11-9-18(10-12-19)24-22(28)23-26-25-21(31-23)15-27-13-5-6-17(14-27)16-30-20-7-3-2-4-8-20/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,24,28)
InChIKeySRSXYOUGEJBAIW-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.09
Rot. Bonds8

About N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 86972198) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID86972198
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CN3CCCC(COc4ccccc4)C3)s2)cc1
InChIInChI=1S/C23H26N4O3S/c1-29-19-11-9-18(10-12-19)24-22(28)23-26-25-21(31-23)15-27-13-5-6-17(14-27)16-30-20-7-3-2-4-8-20/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,24,28)
InChIKeySRSXYOUGEJBAIW-UHFFFAOYSA-N
XLogP4.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 48941287
N-(4-methoxyphenyl)-5-[[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55682564
5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55564040
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 55842814
N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810312
N-(4-methoxyphenyl)-5-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86966606
N-(4-methoxyphenyl)-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55554564
N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97074896
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]piperidine-3-carboxylic acid
CID 170458655
5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55680452
5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 71853289

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 86972198) is N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CN3CCCC(COc4ccccc4)C3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SRSXYOUGEJBAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-19-11-9-18(10-12-19)24-22(28)23-26-25-21(31-23)15-27-13-5-6-17(14-27)16-30-20-7-3-2-4-8-20/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,24,28).
What are the key properties of N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 86972198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).