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

C20H28N4O2S — CID 48941287

IUPACN-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCC1CCCN(Cc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1
InChIInChI=1S/C20H28N4O2S/c1-3-5-15-6-4-12-24(13-11-15)14-18-22-23-20(27-18)19(25)21-16-7-9-17(26-2)10-8-16/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,25)
InChIKeyOYITWNRBFXUOQK-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.20
Rot. Bonds7

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

N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 48941287) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID48941287
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCC1CCCN(Cc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1
InChIInChI=1S/C20H28N4O2S/c1-3-5-15-6-4-12-24(13-11-15)14-18-22-23-20(27-18)19(25)21-16-7-9-17(26-2)10-8-16/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,25)
InChIKeyOYITWNRBFXUOQK-UHFFFAOYSA-N
XLogP4.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55564040
N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86972198
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 55842814
N-(4-methoxyphenyl)-5-[[4-[(2-methoxyphenyl)carbamoyl]piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55682564
N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
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-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 97074896
5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810299
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810312
5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55680452
N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287
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-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 48941287) is N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is CCCC1CCCN(Cc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OYITWNRBFXUOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-3-5-15-6-4-12-24(13-11-15)14-18-22-23-20(27-18)19(25)21-16-7-9-17(26-2)10-8-16/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,25).
What are the key properties of N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 48941287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).