4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

C23H28N4O2S — CID 162648499

IUPAC4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCn1c(=O)sc2cc(NC(=O)CCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N4O2S/c1-25-20-10-9-19(16-21(20)30-23(25)29)24-22(28)8-5-11-26-12-14-27(15-13-26)17-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3,(H,24,28)
InChIKeyQIFVRBQXNXJGQA-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.14
Rot. Bonds7

About 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide

4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (PubChem CID 162648499) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
PubChem CID162648499
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
SMILESCn1c(=O)sc2cc(NC(=O)CCCN3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N4O2S/c1-25-20-10-9-19(16-21(20)30-23(25)29)24-22(28)8-5-11-26-12-14-27(15-13-26)17-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3,(H,24,28)
InChIKeyQIFVRBQXNXJGQA-UHFFFAOYSA-N
XLogP3.14
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-phenylpiperidin-1-yl)butanamide
CID 162656365
methyl 5-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)amino]-5-oxopentanoate
CID 22577323
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 100533092
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131936661
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100531465
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 100535339
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(N-methylsulfonylanilino)acetamide
CID 100527183
1-[(2-fluorophenyl)methyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 100533215
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 100525689
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 100554675
2,2-dimethyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 22577330

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide (CID 162648499) is 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is Cn1c(=O)sc2cc(NC(=O)CCCN3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is QIFVRBQXNXJGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-25-20-10-9-19(16-21(20)30-23(25)29)24-22(28)8-5-11-26-12-14-27(15-13-26)17-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15,17H2,1H3,(H,24,28).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide?
4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 424.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 162648499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).