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

C25H27N5O4S — CID 92879557

IUPACethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(C)cc4)s3)C2)cc1
InChIInChI=1S/C25H27N5O4S/c1-3-34-24(32)17-8-12-20(13-9-17)27-25(33)30-14-4-5-18(15-30)22-28-29-23(35-22)21(31)26-19-10-6-16(2)7-11-19/h6-13,18H,3-5,14-15H2,1-2H3,(H,26,31)(H,27,33)/t18-/m0/s1
InChIKeyDGSUFUKMZHRZGJ-SFHVURJKSA-N
MW493.59 g/mol
LogP4.69
Rot. Bonds6

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

ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 92879557) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate
PubChem CID92879557
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Nameethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(C)cc4)s3)C2)cc1
InChIInChI=1S/C25H27N5O4S/c1-3-34-24(32)17-8-12-20(13-9-17)27-25(33)30-14-4-5-18(15-30)22-28-29-23(35-22)21(31)26-19-10-6-16(2)7-11-19/h6-13,18H,3-5,14-15H2,1-2H3,(H,26,31)(H,27,33)/t18-/m0/s1
InChIKeyDGSUFUKMZHRZGJ-SFHVURJKSA-N
XLogP4.69
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 46375924
5-[(3S)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879537
5-[(3S)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088506
5-[(3R)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088505
N-(4-methylphenyl)-5-(1-pentanoylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50817074
5-[(3S)-1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879531
5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879607
N-(4-methylphenyl)-5-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375930
5-[(3R)-1-[(3,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879722
ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate
CID 92879446
5-[(3R)-1-[(4-ethylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate (CID 92879557) is ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(C)cc4)s3)C2)cc1.
What is the InChIKey of ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is DGSUFUKMZHRZGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-3-34-24(32)17-8-12-20(13-9-17)27-25(33)30-14-4-5-18(15-30)22-28-29-23(35-22)21(31)26-19-10-6-16(2)7-11-19/h6-13,18H,3-5,14-15H2,1-2H3,(H,26,31)(H,27,33)/t18-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate?
ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 493.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 92879557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).