4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide

C23H27N3O3S3 — CID 46456274

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H27N3O3S3/c1-2-15-32(28,29)26-13-11-19(12-14-26)24-22(27)18-9-7-17(8-10-18)16-30-23-25-20-5-3-4-6-21(20)31-23/h3-10,19H,2,11-16H2,1H3,(H,24,27)
InChIKeyDXKKPMKMZGIEKG-UHFFFAOYSA-N
MW489.69 g/mol
LogP4.52
Rot. Bonds8

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide (PubChem CID 46456274) has the molecular formula C23H27N3O3S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
PubChem CID46456274
Molecular FormulaC23H27N3O3S3
Molecular Weight489.69 g/mol
Exact Mass489.12
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H27N3O3S3/c1-2-15-32(28,29)26-13-11-19(12-14-26)24-22(27)18-9-7-17(8-10-18)16-30-23-25-20-5-3-4-6-21(20)31-23/h3-10,19H,2,11-16H2,1H3,(H,24,27)
InChIKeyDXKKPMKMZGIEKG-UHFFFAOYSA-N
XLogP4.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 75403823
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 94136580
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 9231645
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 112810624
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 55372592
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
5-iodo-N-(1-propylsulfonylpiperidin-4-yl)thiophene-3-carboxamide
CID 78950028
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
CID 4020876
N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24635740
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide (CID 46456274) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide is CCCS(=O)(=O)N1CCC(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide?
The InChIKey is DXKKPMKMZGIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S3/c1-2-15-32(28,29)26-13-11-19(12-14-26)24-22(27)18-9-7-17(8-10-18)16-30-23-25-20-5-3-4-6-21(20)31-23/h3-10,19H,2,11-16H2,1H3,(H,24,27).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide has a molecular weight of 489.69 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46456274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).