(4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

C25H26N4O4S — CID 25437853

IUPAC(4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C25H26N4O4S/c30-24-13-17(15-29(24)18-5-6-20-21(14-18)33-12-11-32-20)25(31)28-9-7-27(8-10-28)16-23-26-19-3-1-2-4-22(19)34-23/h1-6,14,17H,7-13,15-16H2/t17-/m0/s1
InChIKeyFMDWVYMEPAWVQQ-KRWDZBQOSA-N
MW478.57 g/mol
LogP2.76
Rot. Bonds4

About (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

(4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (PubChem CID 25437853) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
PubChem CID25437853
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C25H26N4O4S/c30-24-13-17(15-29(24)18-5-6-20-21(14-18)33-12-11-32-20)25(31)28-9-7-27(8-10-28)16-23-26-19-3-1-2-4-22(19)34-23/h1-6,14,17H,7-13,15-16H2/t17-/m0/s1
InChIKeyFMDWVYMEPAWVQQ-KRWDZBQOSA-N
XLogP2.76
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 31405037
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 46823836
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2115355
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8005857
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55329713
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46589855
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (CID 25437853) is (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
The InChIKey is FMDWVYMEPAWVQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O4S/c30-24-13-17(15-29(24)18-5-6-20-21(14-18)33-12-11-32-20)25(31)28-9-7-27(8-10-28)16-23-26-19-3-1-2-4-22(19)34-23/h1-6,14,17H,7-13,15-16H2/t17-/m0/s1.
What are the key properties of (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?
(4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one has a molecular weight of 478.57 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 25437853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).