3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride

C21H37Cl3N6O4S — CID 67507234

IUPAC3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride
SMILESCl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCC(c3nn(CCN4CCOCC4)c(=O)o3)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H34N6O4S.3ClH/c28-20(26-9-12-32-15-26)18-13-17(14-22-18)25-3-1-16(2-4-25)19-23-27(21(29)31-19)6-5-24-7-10-30-11-8-24;;;/h16-18,22H,1-15H2;3*1H/t17-,18-;;;/m0.../s1
InChIKeyTYZHAEZTKOUIAP-NCXIRTITSA-N
MW575.99 g/mol
LogP0.88
Rot. Bonds6

About 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride

3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride (PubChem CID 67507234) has the molecular formula C21H37Cl3N6O4S and a molecular weight of 575.99 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride.

Molecular Properties

Compound Name3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride
PubChem CID67507234
Molecular FormulaC21H37Cl3N6O4S
Molecular Weight575.99 g/mol
Exact Mass574.17
IUPAC Name3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride
SMILESCl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCC(c3nn(CCN4CCOCC4)c(=O)o3)CC2)CN1)N1CCSC1
InChIInChI=1S/C21H34N6O4S.3ClH/c28-20(26-9-12-32-15-26)18-13-17(14-22-18)25-3-1-16(2-4-25)19-23-27(21(29)31-19)6-5-24-7-10-30-11-8-24;;;/h16-18,22H,1-15H2;3*1H/t17-,18-;;;/m0.../s1
InChIKeyTYZHAEZTKOUIAP-NCXIRTITSA-N
XLogP0.88
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.99
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride with MolForge

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Related Compounds

methyl 2-[2-oxo-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-3-yl]acetate;dihydrochloride
CID 67506108
methyl 2-[2-oxo-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-3-yl]acetate
CID 67506109
tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506881
3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one
CID 67507235
tert-butyl (2S,4S)-4-[4-[4-(2-morpholin-4-ylethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507726
3-methyl-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;dihydrochloride
CID 67507744
3-methyl-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one
CID 67507745

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride?
The IUPAC name of 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride (CID 67507234) is 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride.
What is the SMILES notation for 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride?
The canonical SMILES for 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride is Cl.Cl.Cl.O=C([C@@H]1C[C@H](N2CCC(c3nn(CCN4CCOCC4)c(=O)o3)CC2)CN1)N1CCSC1.
What is the InChIKey of 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride?
The InChIKey is TYZHAEZTKOUIAP-NCXIRTITSA-N. The full InChI is InChI=1S/C21H34N6O4S.3ClH/c28-20(26-9-12-32-15-26)18-13-17(14-22-18)25-3-1-16(2-4-25)19-23-27(21(29)31-19)6-5-24-7-10-30-11-8-24;;;/h16-18,22H,1-15H2;3*1H/t17-,18-;;;/m0.../s1.
What are the key properties of 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride?
3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride has a molecular weight of 575.99 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylethyl)-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;trihydrochloride is sourced from PubChem (CID 67507234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).