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

C18H29Cl2N5O5S — CID 67506108

IUPACmethyl 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
SMILESCOC(=O)Cn1nc(C2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)oc1=O.Cl.Cl
InChIInChI=1S/C18H27N5O5S.2ClH/c1-27-15(24)10-23-18(26)28-16(20-23)12-2-4-21(5-3-12)13-8-14(19-9-13)17(25)22-6-7-29-11-22;;/h12-14,19H,2-11H2,1H3;2*1H/t13-,14-;;/m0../s1
InChIKeyDKTCGSRFEXOJJA-AXEKQOJOSA-N
MW498.43 g/mol
LogP0.30
Rot. Bonds5

About 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

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 (PubChem CID 67506108) has the molecular formula C18H29Cl2N5O5S and a molecular weight of 498.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID67506108
Molecular FormulaC18H29Cl2N5O5S
Molecular Weight498.43 g/mol
Exact Mass497.13
IUPAC Namemethyl 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
SMILESCOC(=O)Cn1nc(C2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)oc1=O.Cl.Cl
InChIInChI=1S/C18H27N5O5S.2ClH/c1-27-15(24)10-23-18(26)28-16(20-23)12-2-4-21(5-3-12)13-8-14(19-9-13)17(25)22-6-7-29-11-22;;/h12-14,19H,2-11H2,1H3;2*1H/t13-,14-;;/m0../s1
InChIKeyDKTCGSRFEXOJJA-AXEKQOJOSA-N
XLogP0.30
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cn1nc(C2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)oc1=O.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is DKTCGSRFEXOJJA-AXEKQOJOSA-N. The full InChI is InChI=1S/C18H27N5O5S.2ClH/c1-27-15(24)10-23-18(26)28-16(20-23)12-2-4-21(5-3-12)13-8-14(19-9-13)17(25)22-6-7-29-11-22;;/h12-14,19H,2-11H2,1H3;2*1H/t13-,14-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 498.43 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67506108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).