3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide

C24H29N3O3S2 — CID 26713373

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C24H29N3O3S2/c1-4-27(5-2)32(29,30)19-11-10-17(3)20(16-19)24(28)26-14-12-18(13-15-26)23-25-21-8-6-7-9-22(21)31-23/h6-11,16,18H,4-5,12-15H2,1-3H3
InChIKeyLEQJHAYFHDFHKF-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.66
Rot. Bonds6

About 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide

3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide (PubChem CID 26713373) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
PubChem CID26713373
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C24H29N3O3S2/c1-4-27(5-2)32(29,30)19-11-10-17(3)20(16-19)24(28)26-14-12-18(13-15-26)23-25-21-8-6-7-9-22(21)31-23/h6-11,16,18H,4-5,12-15H2,1-3H3
InChIKeyLEQJHAYFHDFHKF-UHFFFAOYSA-N
XLogP4.66
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 40797596
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559116
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
N,N-diethyl-4-methyl-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340112
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 26665047
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37001049
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534
3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide (CID 26713373) is 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The InChIKey is LEQJHAYFHDFHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-4-27(5-2)32(29,30)19-11-10-17(3)20(16-19)24(28)26-14-12-18(13-15-26)23-25-21-8-6-7-9-22(21)31-23/h6-11,16,18H,4-5,12-15H2,1-3H3.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide has a molecular weight of 471.65 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 26713373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).