(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one

C24H26N4O2S — CID 31405037

IUPAC(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@H](C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)CC2=O)cc1
InChIInChI=1S/C24H26N4O2S/c1-17-6-8-19(9-7-17)28-15-18(14-23(28)29)24(30)27-12-10-26(11-13-27)16-22-25-20-4-2-3-5-21(20)31-22/h2-9,18H,10-16H2,1H3/t18-/m1/s1
InChIKeyVMSZFZUAWJNENH-GOSISDBHSA-N
MW434.57 g/mol
LogP3.30
Rot. Bonds4

About (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one

(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 31405037) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID31405037
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@H](C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)CC2=O)cc1
InChIInChI=1S/C24H26N4O2S/c1-17-6-8-19(9-7-17)28-15-18(14-23(28)29)24(30)27-12-10-26(11-13-27)16-22-25-20-4-2-3-5-21(20)31-22/h2-9,18H,10-16H2,1H3/t18-/m1/s1
InChIKeyVMSZFZUAWJNENH-GOSISDBHSA-N
XLogP3.30
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
1-(4-methylphenyl)-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43034008
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 9429445
1-(4-methoxyphenyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 55567255
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
(4S)-1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9242636
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
1-(4-ethylphenyl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 60578396
1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23849053

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 31405037) is (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2C[C@H](C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)CC2=O)cc1.
What is the InChIKey of (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is VMSZFZUAWJNENH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-17-6-8-19(9-7-17)28-15-18(14-23(28)29)24(30)27-12-10-26(11-13-27)16-22-25-20-4-2-3-5-21(20)31-22/h2-9,18H,10-16H2,1H3/t18-/m1/s1.
What are the key properties of (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one?
(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 434.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 31405037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).