1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

C19H24ClN3O4S — CID 26002759

IUPAC1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H24ClN3O4S/c20-14-3-4-16(17(12-14)23-6-1-2-18(23)24)19(25)22-9-7-21(8-10-22)15-5-11-28(26,27)13-15/h3-4,12,15H,1-2,5-11,13H2/t15-/m1/s1
InChIKeyNVZIBTLUWUZNEX-OAHLLOKOSA-N
MW425.94 g/mol
LogP1.41
Rot. Bonds3

About 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 26002759) has the molecular formula C19H24ClN3O4S and a molecular weight of 425.94 g/mol. Its IUPAC name is 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID26002759
Molecular FormulaC19H24ClN3O4S
Molecular Weight425.94 g/mol
Exact Mass425.12
IUPAC Name1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H24ClN3O4S/c20-14-3-4-16(17(12-14)23-6-1-2-18(23)24)19(25)22-9-7-21(8-10-22)15-5-11-28(26,27)13-15/h3-4,12,15H,1-2,5-11,13H2/t15-/m1/s1
InChIKeyNVZIBTLUWUZNEX-OAHLLOKOSA-N
XLogP1.41
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 26002759) is 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is NVZIBTLUWUZNEX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24ClN3O4S/c20-14-3-4-16(17(12-14)23-6-1-2-18(23)24)19(25)22-9-7-21(8-10-22)15-5-11-28(26,27)13-15/h3-4,12,15H,1-2,5-11,13H2/t15-/m1/s1.
What are the key properties of 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 425.94 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 26002759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).