N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide

C22H25N3O3S2 — CID 17011624

IUPACN-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-2-5-21(26)23-17-8-10-18(11-9-17)30(27,28)25-14-12-16(13-15-25)22-24-19-6-3-4-7-20(19)29-22/h3-4,6-11,16H,2,5,12-15H2,1H3,(H,23,26)
InChIKeyHEHOAKALUBXIGO-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.60
Rot. Bonds6

About N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide

N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide (PubChem CID 17011624) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide
PubChem CID17011624
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-2-5-21(26)23-17-8-10-18(11-9-17)30(27,28)25-14-12-16(13-15-25)22-24-19-6-3-4-7-20(19)29-22/h3-4,6-11,16H,2,5,12-15H2,1H3,(H,23,26)
InChIKeyHEHOAKALUBXIGO-UHFFFAOYSA-N
XLogP4.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 41137905
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
CID 3223506
4-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
CID 27869090
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 26528760
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 27782474

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide?
The IUPAC name of N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide (CID 17011624) is N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide.
What is the SMILES notation for N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide?
The canonical SMILES for N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide is CCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide?
The InChIKey is HEHOAKALUBXIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-2-5-21(26)23-17-8-10-18(11-9-17)30(27,28)25-14-12-16(13-15-25)22-24-19-6-3-4-7-20(19)29-22/h3-4,6-11,16H,2,5,12-15H2,1H3,(H,23,26).
What are the key properties of N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide?
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide has a molecular weight of 443.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]butanamide is sourced from PubChem (CID 17011624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).