N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide

C26H34N4O3S2 — CID 16874792

IUPACN-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4s3)CC2)cc1
InChIInChI=1S/C26H34N4O3S2/c1-5-7-12-30(6-2)35(32,33)22-10-8-21(9-11-22)25(31)28-13-15-29(16-14-28)26-27-23-17-19(3)20(4)18-24(23)34-26/h8-11,17-18H,5-7,12-16H2,1-4H3
InChIKeyXLMQWIVYIWFHKO-UHFFFAOYSA-N
MW514.72 g/mol
LogP4.69
Rot. Bonds8

About N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide

N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide (PubChem CID 16874792) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
PubChem CID16874792
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC NameN-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4s3)CC2)cc1
InChIInChI=1S/C26H34N4O3S2/c1-5-7-12-30(6-2)35(32,33)22-10-8-21(9-11-22)25(31)28-13-15-29(16-14-28)26-27-23-17-19(3)20(4)18-24(23)34-26/h8-11,17-18H,5-7,12-16H2,1-4H3
InChIKeyXLMQWIVYIWFHKO-UHFFFAOYSA-N
XLogP4.69
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41115349
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7615283
N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981623
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874785
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 7615328
[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 16874755
4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115037
N,N-bis(2-cyanoethyl)-4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981641
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The IUPAC name of N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide (CID 16874792) is N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4cc(C)c(C)cc4s3)CC2)cc1.
What is the InChIKey of N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The InChIKey is XLMQWIVYIWFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-5-7-12-30(6-2)35(32,33)22-10-8-21(9-11-22)25(31)28-13-15-29(16-14-28)26-27-23-17-19(3)20(4)18-24(23)34-26/h8-11,17-18H,5-7,12-16H2,1-4H3.
What are the key properties of N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide has a molecular weight of 514.72 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 16874792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).