N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide

C24H27N3OS2 — CID 16857544

IUPACN-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H27N3OS2/c1-24(2,3)18-10-8-16(9-11-18)21(28)26-23(29)27-14-12-17(13-15-27)22-25-19-6-4-5-7-20(19)30-22/h4-11,17H,12-15H2,1-3H3,(H,26,28,29)
InChIKeyGEJRWAWWXWXWGR-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.49
Rot. Bonds2

About N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide

N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide (PubChem CID 16857544) has the molecular formula C24H27N3OS2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
PubChem CID16857544
Molecular FormulaC24H27N3OS2
Molecular Weight437.63 g/mol
Exact Mass437.16
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H27N3OS2/c1-24(2,3)18-10-8-16(9-11-18)21(28)26-23(29)27-14-12-17(13-15-27)22-25-19-6-4-5-7-20(19)30-22/h4-11,17H,12-15H2,1-3H3,(H,26,28,29)
InChIKeyGEJRWAWWXWXWGR-UHFFFAOYSA-N
XLogP5.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
N-[(2S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 41297296
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
4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 1430435
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 112761722
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
N-[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 26010753
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide (CID 16857544) is N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide?
The InChIKey is GEJRWAWWXWXWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS2/c1-24(2,3)18-10-8-16(9-11-18)21(28)26-23(29)27-14-12-17(13-15-27)22-25-19-6-4-5-7-20(19)30-22/h4-11,17H,12-15H2,1-3H3,(H,26,28,29).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide has a molecular weight of 437.63 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 16857544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).