ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate

C20H25N5O4S — CID 46375924

IUPACethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1
InChIInChI=1S/C20H25N5O4S/c1-3-29-16(26)11-21-20(28)25-10-4-5-14(12-25)18-23-24-19(30-18)17(27)22-15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyDCRPFZOAQAZXBL-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.55
Rot. Bonds6

About ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate

ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate (PubChem CID 46375924) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate
PubChem CID46375924
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Nameethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1
InChIInChI=1S/C20H25N5O4S/c1-3-29-16(26)11-21-20(28)25-10-4-5-14(12-25)18-23-24-19(30-18)17(27)22-15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyDCRPFZOAQAZXBL-UHFFFAOYSA-N
XLogP2.55
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate
CID 92879557
N-(4-methylphenyl)-5-(1-pentanoylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50817074
N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
5-[(3R)-1-[(4-methylphenyl)methylcarbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879774
5-[1-(ethylcarbamoyl)piperidin-3-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375849
5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879607
N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375863
5-[(3S)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879537
5-[(3S)-1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879531
N-phenyl-5-[(3S)-1-(propylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879783
5-[(3S)-1-(2-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088518
ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate
CID 92879446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate (CID 46375924) is ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCC(c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1.
What is the InChIKey of ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate?
The InChIKey is DCRPFZOAQAZXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-3-29-16(26)11-21-20(28)25-10-4-5-14(12-25)18-23-24-19(30-18)17(27)22-15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,28)(H,22,27).
What are the key properties of ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate has a molecular weight of 431.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 46375924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).