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

C22H25ClN4OS — CID 50882842

IUPAC[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3c(Cl)ccc4sc(N)nc34)CC2)cc1
InChIInChI=1S/C22H25ClN4OS/c1-22(2,3)15-6-4-14(5-7-15)20(28)27-12-10-26(11-13-27)19-16(23)8-9-17-18(19)25-21(24)29-17/h4-9H,10-13H2,1-3H3,(H2,24,25)
InChIKeyUSWFNGANSSOTLH-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.79
Rot. Bonds2

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

[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 50882842) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID50882842
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3c(Cl)ccc4sc(N)nc34)CC2)cc1
InChIInChI=1S/C22H25ClN4OS/c1-22(2,3)15-6-4-14(5-7-15)20(28)27-12-10-26(11-13-27)19-16(23)8-9-17-18(19)25-21(24)29-17/h4-9H,10-13H2,1-3H3,(H2,24,25)
InChIKeyUSWFNGANSSOTLH-UHFFFAOYSA-N
XLogP4.79
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-phenylmethanone
CID 50882821
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874785
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41027453
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
(4-tert-butylphenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506399
[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 50882627
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
1-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one
CID 50882833
(4-tert-butylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 113074817
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113080416
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971611

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone (CID 50882842) is [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCN(c3c(Cl)ccc4sc(N)nc34)CC2)cc1.
What is the InChIKey of [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is USWFNGANSSOTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-22(2,3)15-6-4-14(5-7-15)20(28)27-12-10-26(11-13-27)19-16(23)8-9-17-18(19)25-21(24)29-17/h4-9H,10-13H2,1-3H3,(H2,24,25).
What are the key properties of [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone?
[4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 428.99 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-5-chloro-1,3-benzothiazol-4-yl)piperazin-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 50882842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).