3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one

C23H26Cl2N4O2S — CID 58215972

IUPAC3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one
SMILESCCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C23H26Cl2N4O2S/c1-2-4-17-5-3-11-28(17)14-20-18(24)13-19(25)22(30)29(20)12-10-15-6-8-16(9-7-15)21-26-23(32)31-27-21/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,26,27,32)/t17-/m0/s1
InChIKeyKEOQDMBGJZBOQE-KRWDZBQOSA-N
MW493.46 g/mol
LogP5.87
Rot. Bonds8

About 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one

3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one (PubChem CID 58215972) has the molecular formula C23H26Cl2N4O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one
PubChem CID58215972
Molecular FormulaC23H26Cl2N4O2S
Molecular Weight493.46 g/mol
Exact Mass492.12
IUPAC Name3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one
SMILESCCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C23H26Cl2N4O2S/c1-2-4-17-5-3-11-28(17)14-20-18(24)13-19(25)22(30)29(20)12-10-15-6-8-16(9-7-15)21-26-23(32)31-27-21/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,26,27,32)/t17-/m0/s1
InChIKeyKEOQDMBGJZBOQE-KRWDZBQOSA-N
XLogP5.87
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one?
The IUPAC name of 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one (CID 58215972) is 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one.
What is the SMILES notation for 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one?
The canonical SMILES for 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one is CCC[C@H]1CCCN1Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(-c2nc(=S)o[nH]2)cc1.
What is the InChIKey of 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one?
The InChIKey is KEOQDMBGJZBOQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2S/c1-2-4-17-5-3-11-28(17)14-20-18(24)13-19(25)22(30)29(20)12-10-15-6-8-16(9-7-15)21-26-23(32)31-27-21/h6-9,13,17H,2-5,10-12,14H2,1H3,(H,26,27,32)/t17-/m0/s1.
What are the key properties of 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one?
3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one has a molecular weight of 493.46 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-6-[[(2S)-2-propylpyrrolidin-1-yl]methyl]-1-[2-[4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyridin-2-one is sourced from PubChem (CID 58215972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).