N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide

C26H26N2O3S — CID 2576297

IUPACN-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCOc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C26H26N2O3S/c1-19-8-6-11-23-25(19)27-26(32-23)28(18-20-9-4-3-5-10-20)24(29)12-7-17-31-22-15-13-21(30-2)14-16-22/h3-6,8-11,13-16H,7,12,17-18H2,1-2H3
InChIKeyWTTNNQVDEQNQSZ-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.01
Rot. Bonds9

About N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide

N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 2576297) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID2576297
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCOc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)cc1
InChIInChI=1S/C26H26N2O3S/c1-19-8-6-11-23-25(19)27-26(32-23)28(18-20-9-4-3-5-10-20)24(29)12-7-17-31-22-15-13-21(30-2)14-16-22/h3-6,8-11,13-16H,7,12,17-18H2,1-2H3
InChIKeyWTTNNQVDEQNQSZ-UHFFFAOYSA-N
XLogP6.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797
N-benzyl-4-(4-tert-butylphenoxy)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 4661050
N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 2449845
N-benzyl-2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848554
N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16939075
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511487
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40508231
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
2-[[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-methylamino]-N,N-dimethylacetamide
CID 18088502
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 86883018
ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 8594640
3-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41324405

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide (CID 2576297) is N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide is COc1ccc(OCCCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)cc1.
What is the InChIKey of N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is WTTNNQVDEQNQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-19-8-6-11-23-25(19)27-26(32-23)28(18-20-9-4-3-5-10-20)24(29)12-7-17-31-22-15-13-21(30-2)14-16-22/h3-6,8-11,13-16H,7,12,17-18H2,1-2H3.
What are the key properties of N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?
N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 446.57 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 2576297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).