1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C19H22N4O3S — CID 9241597

IUPAC1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C19H22N4O3S/c1-12(2)23-18(25)17(24)22(19(23)26)11-21-9-7-13(8-10-21)16-20-14-5-3-4-6-15(14)27-16/h3-6,12-13H,7-11H2,1-2H3
InChIKeyWAOUDBPTZDDXGB-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.63
Rot. Bonds4

About 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 9241597) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID9241597
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C19H22N4O3S/c1-12(2)23-18(25)17(24)22(19(23)26)11-21-9-7-13(8-10-21)16-20-14-5-3-4-6-15(14)27-16/h3-6,12-13H,7-11H2,1-2H3
InChIKeyWAOUDBPTZDDXGB-UHFFFAOYSA-N
XLogP2.63
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9244285
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 56561910
6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17453612
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
(5R)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 31444421
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
CID 7436023
2-[1-[(5-phenyltetrazol-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 9450580
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9336826
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 60501229

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 9241597) is 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is CC(C)N1C(=O)C(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O.
What is the InChIKey of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is WAOUDBPTZDDXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12(2)23-18(25)17(24)22(19(23)26)11-21-9-7-13(8-10-21)16-20-14-5-3-4-6-15(14)27-16/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 386.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9241597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).