4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one

C20H22N4O2S — CID 91838642

IUPAC4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
SMILESCC(C)Cc1cc(C(=O)N2CCCC2c2nc3ccccc3s2)nc(=O)[nH]1
InChIInChI=1S/C20H22N4O2S/c1-12(2)10-13-11-15(23-20(26)21-13)19(25)24-9-5-7-16(24)18-22-14-6-3-4-8-17(14)27-18/h3-4,6,8,11-12,16H,5,7,9-10H2,1-2H3,(H,21,23,26)
InChIKeyOOKVZDYPIUXKCY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.56
Rot. Bonds4

About 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one

4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one (PubChem CID 91838642) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
PubChem CID91838642
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
SMILESCC(C)Cc1cc(C(=O)N2CCCC2c2nc3ccccc3s2)nc(=O)[nH]1
InChIInChI=1S/C20H22N4O2S/c1-12(2)10-13-11-15(23-20(26)21-13)19(25)24-9-5-7-16(24)18-22-14-6-3-4-8-17(14)27-18/h3-4,6,8,11-12,16H,5,7,9-10H2,1-2H3,(H,21,23,26)
InChIKeyOOKVZDYPIUXKCY-UHFFFAOYSA-N
XLogP3.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 41080458
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 40986611
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 38607968
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one (CID 91838642) is 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one is CC(C)Cc1cc(C(=O)N2CCCC2c2nc3ccccc3s2)nc(=O)[nH]1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The InChIKey is OOKVZDYPIUXKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12(2)10-13-11-15(23-20(26)21-13)19(25)24-9-5-7-16(24)18-22-14-6-3-4-8-17(14)27-18/h3-4,6,8,11-12,16H,5,7,9-10H2,1-2H3,(H,21,23,26).
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one has a molecular weight of 382.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 91838642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).