5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H28N6O4S — CID 50788249

IUPAC5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)N3CCCC(C(=O)NCCN(C)C)C3)s2)cc1
InChIInChI=1S/C21H28N6O4S/c1-26(2)12-10-22-17(28)14-5-4-11-27(13-14)21(30)20-25-24-19(32-20)18(29)23-15-6-8-16(31-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyYUFINSSGUKLKPL-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.33
Rot. Bonds8

About 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50788249) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50788249
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)N3CCCC(C(=O)NCCN(C)C)C3)s2)cc1
InChIInChI=1S/C21H28N6O4S/c1-26(2)12-10-22-17(28)14-5-4-11-27(13-14)21(30)20-25-24-19(32-20)18(29)23-15-6-8-16(31-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyYUFINSSGUKLKPL-UHFFFAOYSA-N
XLogP1.33
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287
N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890761
N-(4-methoxyphenyl)-5-[(3R)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890785
N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890782
5-[(3S)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890744
5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890544
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330995
5-[(3R)-3-[3-(diethylamino)propylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890499
5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890851
N-(4-chlorophenyl)-5-[3-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788362
N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50787215
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871595

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50788249) is 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(C(=O)N3CCCC(C(=O)NCCN(C)C)C3)s2)cc1.
What is the InChIKey of 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YUFINSSGUKLKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-26(2)12-10-22-17(28)14-5-4-11-27(13-14)21(30)20-25-24-19(32-20)18(29)23-15-6-8-16(31-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3,(H,22,28)(H,23,29).
What are the key properties of 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50788249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).