3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide

C22H25N3O3S — CID 55892689

IUPAC3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C22H25N3O3S/c1-25(2)22(27)15-12-13-18(28-3)17(14-15)23-20(26)10-6-7-11-21-24-16-8-4-5-9-19(16)29-21/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,23,26)
InChIKeyGXFCOHXOJSUQQJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.36
Rot. Bonds8

About 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide

3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 55892689) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide
PubChem CID55892689
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)CCCCc1nc2ccccc2s1
InChIInChI=1S/C22H25N3O3S/c1-25(2)22(27)15-12-13-18(28-3)17(14-15)23-20(26)10-6-7-11-21-24-16-8-4-5-9-19(16)29-21/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,23,26)
InChIKeyGXFCOHXOJSUQQJ-UHFFFAOYSA-N
XLogP4.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 34544923
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
CID 9378208
N-(3-amino-4-methoxyphenyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119418973
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 55639678
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8801587
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide (CID 55892689) is 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1NC(=O)CCCCc1nc2ccccc2s1.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is GXFCOHXOJSUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-25(2)22(27)15-12-13-18(28-3)17(14-15)23-20(26)10-6-7-11-21-24-16-8-4-5-9-19(16)29-21/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,23,26).
What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide?
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 411.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 55892689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).