5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H27N5O4S — CID 92890544

IUPAC5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1
InChIInChI=1S/C21H27N5O4S/c1-14-6-8-16(9-7-14)23-18(28)19-24-25-20(31-19)21(29)26-11-3-5-15(13-26)17(27)22-10-4-12-30-2/h6-9,15H,3-5,10-13H2,1-2H3,(H,22,27)(H,23,28)/t15-/m0/s1
InChIKeyBYVPHMITOJIHPX-HNNXBMFYSA-N
MW445.55 g/mol
LogP2.10
Rot. Bonds8

About 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890544) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID92890544
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1
InChIInChI=1S/C21H27N5O4S/c1-14-6-8-16(9-7-14)23-18(28)19-24-25-20(31-19)21(29)26-11-3-5-15(13-26)17(27)22-10-4-12-30-2/h6-9,15H,3-5,10-13H2,1-2H3,(H,22,27)(H,23,28)/t15-/m0/s1
InChIKeyBYVPHMITOJIHPX-HNNXBMFYSA-N
XLogP2.10
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(3R)-3-[3-(diethylamino)propylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890499
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871595
N-(4-chlorophenyl)-5-[3-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788362
5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890851
N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287
5-[(3R)-3-[(4-ethylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890565
5-[(3R)-3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890519
5-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890497
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-methylphenyl)-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890523
5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50788249

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92890544) is 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is COCCCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1.
What is the InChIKey of 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BYVPHMITOJIHPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-14-6-8-16(9-7-14)23-18(28)19-24-25-20(31-19)21(29)26-11-3-5-15(13-26)17(27)22-10-4-12-30-2/h6-9,15H,3-5,10-13H2,1-2H3,(H,22,27)(H,23,28)/t15-/m0/s1.
What are the key properties of 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).