3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C23H23N5OS — CID 51131819

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C23H23N5OS/c29-21(11-10-20-24-18-8-4-5-9-19(18)30-20)28-14-12-17(13-15-28)23-25-22(26-27-23)16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,25,26,27)
InChIKeyIPWWVIUIDICHGY-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.42
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 51131819) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID51131819
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C23H23N5OS/c29-21(11-10-20-24-18-8-4-5-9-19(18)30-20)28-14-12-17(13-15-28)23-25-22(26-27-23)16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,25,26,27)
InChIKeyIPWWVIUIDICHGY-UHFFFAOYSA-N
XLogP4.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-[3-oxo-3-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]quinazolin-4-one
CID 47092221
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
3-methyl-1-[2-oxo-2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 136554810
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]thiophene-2-carboxamide
CID 136522646

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 51131819) is 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is IPWWVIUIDICHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c29-21(11-10-20-24-18-8-4-5-9-19(18)30-20)28-14-12-17(13-15-28)23-25-22(26-27-23)16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,25,26,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 417.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 51131819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).