ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate

C20H24ClN5O4S — CID 92879446

IUPACethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C20H24ClN5O4S/c1-3-30-19(28)12(2)22-20(29)26-10-4-5-13(11-26)17-24-25-18(31-17)16(27)23-15-8-6-14(21)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,29)(H,23,27)/t12-,13+/m1/s1
InChIKeyUYZJVMLACOTXGH-OLZOCXBDSA-N
MW465.96 g/mol
LogP3.28
Rot. Bonds6

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

ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate (PubChem CID 92879446) has the molecular formula C20H24ClN5O4S and a molecular weight of 465.96 g/mol. Its IUPAC name is ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate
PubChem CID92879446
Molecular FormulaC20H24ClN5O4S
Molecular Weight465.96 g/mol
Exact Mass465.12
IUPAC Nameethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C20H24ClN5O4S/c1-3-30-19(28)12(2)22-20(29)26-10-4-5-13(11-26)17-24-25-18(31-17)16(27)23-15-8-6-14(21)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,29)(H,23,27)/t12-,13+/m1/s1
InChIKeyUYZJVMLACOTXGH-OLZOCXBDSA-N
XLogP3.28
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-5-[(3R)-1-(propan-2-ylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879426
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088444
N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375863
ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate
CID 92879557
ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 46375924
N-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50816751
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816726
5-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088930
5-[1-(ethylcarbamoyl)piperidin-3-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375849
N-(4-methylphenyl)-5-(1-pentanoylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50817074
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664
N-(4-chlorophenyl)-5-[(3S)-1-(2-phenylsulfanylacetyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088437

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate (CID 92879446) is ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1.
What is the InChIKey of ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate?
The InChIKey is UYZJVMLACOTXGH-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H24ClN5O4S/c1-3-30-19(28)12(2)22-20(29)26-10-4-5-13(11-26)17-24-25-18(31-17)16(27)23-15-8-6-14(21)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,29)(H,23,27)/t12-,13+/m1/s1.
What are the key properties of ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate?
ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate has a molecular weight of 465.96 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(3S)-3-[5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 92879446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).