4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

C22H26N4O3S2 — CID 41115037

IUPAC4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCCc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CC3)sc2c1
InChIInChI=1S/C22H26N4O3S2/c1-4-16-5-10-19-20(15-16)30-22(23-19)26-13-11-25(12-14-26)21(27)17-6-8-18(9-7-17)31(28,29)24(2)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyBDCKRKBBSSUTHN-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.07
Rot. Bonds5

About 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide

4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 41115037) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID41115037
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCCc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CC3)sc2c1
InChIInChI=1S/C22H26N4O3S2/c1-4-16-5-10-19-20(15-16)30-22(23-19)26-13-11-25(12-14-26)21(27)17-6-8-18(9-7-17)31(28,29)24(2)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyBDCKRKBBSSUTHN-UHFFFAOYSA-N
XLogP3.07
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
N,N-bis(2-cyanoethyl)-4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981641
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41115349
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108756308
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169
N-cyclohexyl-4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981690
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538954
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 41115150

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 41115037) is 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is CCc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CC3)sc2c1.
What is the InChIKey of 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BDCKRKBBSSUTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-4-16-5-10-19-20(15-16)30-22(23-19)26-13-11-25(12-14-26)21(27)17-6-8-18(9-7-17)31(28,29)24(2)3/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 41115037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).