N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide

C19H17N3O2S — CID 45493617

IUPACN-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
SMILESO=C(CCCn1sc2ccccc2c1=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C19H17N3O2S/c23-18(21-14-8-7-13-9-10-20-16(13)12-14)6-3-11-22-19(24)15-4-1-2-5-17(15)25-22/h1-2,4-5,7-10,12,20H,3,6,11H2,(H,21,23)
InChIKeyKQHJDOKRIFWWCA-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.96
Rot. Bonds5

About N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide

N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 45493617) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID45493617
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC NameN-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
SMILESO=C(CCCn1sc2ccccc2c1=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C19H17N3O2S/c23-18(21-14-8-7-13-9-10-20-16(13)12-14)6-3-11-22-19(24)15-4-1-2-5-17(15)25-22/h1-2,4-5,7-10,12,20H,3,6,11H2,(H,21,23)
InChIKeyKQHJDOKRIFWWCA-UHFFFAOYSA-N
XLogP3.96
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45494796
N-(1H-indol-6-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 56761805
N-(2,4-dimethylphenyl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515047
3-(1H-indol-3-yl)-2-[4-(3-oxo-1,2-benzothiazol-2-yl)butanoylamino]propanoic acid
CID 91821513
N-(1H-indol-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 39310773
N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 92679023
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate
CID 10806173
2-(5-bromopentyl)-1,2-benzothiazol-3-one
CID 71347664
methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate
CID 110730795
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide
CID 99994801
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate
CID 10570673
3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
CID 175808248

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide (CID 45493617) is N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide is O=C(CCCn1sc2ccccc2c1=O)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is KQHJDOKRIFWWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c23-18(21-14-8-7-13-9-10-20-16(13)12-14)6-3-11-22-19(24)15-4-1-2-5-17(15)25-22/h1-2,4-5,7-10,12,20H,3,6,11H2,(H,21,23).
What are the key properties of N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 351.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 45493617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).