N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide

C15H16N6O2S — CID 112525817

IUPACN-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cn(CC(=O)Nc2ccc3ncsc3c2)nn1
InChIInChI=1S/C15H16N6O2S/c1-9(2)15(23)18-13-6-21(20-19-13)7-14(22)17-10-3-4-11-12(5-10)24-8-16-11/h3-6,8-9H,7H2,1-2H3,(H,17,22)(H,18,23)
InChIKeyBPBKOZUFQQKWFE-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.12
Rot. Bonds5

About N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide

N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide (PubChem CID 112525817) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
PubChem CID112525817
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC NameN-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cn(CC(=O)Nc2ccc3ncsc3c2)nn1
InChIInChI=1S/C15H16N6O2S/c1-9(2)15(23)18-13-6-21(20-19-13)7-14(22)17-10-3-4-11-12(5-10)24-8-16-11/h3-6,8-9H,7H2,1-2H3,(H,17,22)(H,18,23)
InChIKeyBPBKOZUFQQKWFE-UHFFFAOYSA-N
XLogP2.12
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-2-methylpropanamide
CID 112520407
N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521514
2-methyl-N-[1-[2-(2-methylpropylamino)-2-oxoethyl]triazol-4-yl]propanamide
CID 112520071
2-(4-acetamidotriazol-1-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide
CID 112525667
N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112525344
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-4-methylpentanamide
CID 103809416
N-[1-[2-(2-fluoroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521311
N-(1,3-benzothiazol-6-yl)-2-(butan-2-ylamino)acetamide
CID 114003189
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
2-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxypropanamide
CID 135386759
N-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112520800

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide (CID 112525817) is N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide is CC(C)C(=O)Nc1cn(CC(=O)Nc2ccc3ncsc3c2)nn1.
What is the InChIKey of N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The InChIKey is BPBKOZUFQQKWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-9(2)15(23)18-13-6-21(20-19-13)7-14(22)17-10-3-4-11-12(5-10)24-8-16-11/h3-6,8-9H,7H2,1-2H3,(H,17,22)(H,18,23).
What are the key properties of N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide has a molecular weight of 344.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 112525817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).