2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C27H25N3O4S — CID 22634325

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)CCc4ccc5c(c4)OCO5)sc3c2)c(C)c1
InChIInChI=1S/C27H25N3O4S/c1-15-10-16(2)25(17(3)11-15)30-26(32)19-6-7-20-23(13-19)35-27(28-20)29-24(31)9-5-18-4-8-21-22(12-18)34-14-33-21/h4,6-8,10-13H,5,9,14H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyRNXBVCSRXAQPQX-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.77
Rot. Bonds6

About 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634325) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634325
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)CCc4ccc5c(c4)OCO5)sc3c2)c(C)c1
InChIInChI=1S/C27H25N3O4S/c1-15-10-16(2)25(17(3)11-15)30-26(32)19-6-7-20-23(13-19)35-27(28-20)29-24(31)9-5-18-4-8-21-22(12-18)34-14-33-21/h4,6-8,10-13H,5,9,14H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyRNXBVCSRXAQPQX-UHFFFAOYSA-N
XLogP5.77
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634131
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634262
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
CID 22634317
2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide
CID 117093085
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3256743
2-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107512
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
2-(1,3-benzodioxol-5-yl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)acetamide
CID 41107549
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634534
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634325) is 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)CCc4ccc5c(c4)OCO5)sc3c2)c(C)c1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is RNXBVCSRXAQPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-15-10-16(2)25(17(3)11-15)30-26(32)19-6-7-20-23(13-19)35-27(28-20)29-24(31)9-5-18-4-8-21-22(12-18)34-14-33-21/h4,6-8,10-13H,5,9,14H2,1-3H3,(H,30,32)(H,28,29,31).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).