(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C24H29N3OS — CID 16874785

IUPAC(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc2nc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)sc2cc1C
InChIInChI=1S/C24H29N3OS/c1-16-14-20-21(15-17(16)2)29-23(25-20)27-12-10-26(11-13-27)22(28)18-6-8-19(9-7-18)24(3,4)5/h6-9,14-15H,10-13H2,1-5H3
InChIKeyFFRXEEGFCHTMNW-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.17
Rot. Bonds2

About (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16874785) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16874785
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1cc2nc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)sc2cc1C
InChIInChI=1S/C24H29N3OS/c1-16-14-20-21(15-17(16)2)29-23(25-20)27-12-10-26(11-13-27)22(28)18-6-8-19(9-7-18)24(3,4)5/h6-9,14-15H,10-13H2,1-5H3
InChIKeyFFRXEEGFCHTMNW-UHFFFAOYSA-N
XLogP5.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7615283
[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-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 7615282
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16874763
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 16874784
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 16874783
(2,5-dichlorothiophen-3-yl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874776
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
2,1,3-benzothiadiazol-5-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 121083114

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16874785) is (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is Cc1cc2nc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)sc2cc1C.
What is the InChIKey of (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is FFRXEEGFCHTMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-16-14-20-21(15-17(16)2)29-23(25-20)27-12-10-26(11-13-27)22(28)18-6-8-19(9-7-18)24(3,4)5/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 407.58 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16874785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).