2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide

C14H16N6OS2 — CID 49312086

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide
SMILESCC(CNC(=O)CSc1n[nH]c(N)n1)c1nc2ccccc2s1
InChIInChI=1S/C14H16N6OS2/c1-8(12-17-9-4-2-3-5-10(9)23-12)6-16-11(21)7-22-14-18-13(15)19-20-14/h2-5,8H,6-7H2,1H3,(H,16,21)(H3,15,18,19,20)
InChIKeyISQUKFMOYCQSOJ-UHFFFAOYSA-N
MW348.46 g/mol
LogP2.01
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide (PubChem CID 49312086) has the molecular formula C14H16N6OS2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide
PubChem CID49312086
Molecular FormulaC14H16N6OS2
Molecular Weight348.46 g/mol
Exact Mass348.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide
SMILESCC(CNC(=O)CSc1n[nH]c(N)n1)c1nc2ccccc2s1
InChIInChI=1S/C14H16N6OS2/c1-8(12-17-9-4-2-3-5-10(9)23-12)6-16-11(21)7-22-14-18-13(15)19-20-14/h2-5,8H,6-7H2,1H3,(H,16,21)(H3,15,18,19,20)
InChIKeyISQUKFMOYCQSOJ-UHFFFAOYSA-N
XLogP2.01
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide with MolForge

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 49312578
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(4-ethoxyphenyl)propanamide
CID 86858183
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 9019438
1-[2-[2-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 49433659
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-oxo-1H-quinolin-3-yl)acetamide
CID 86860574
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide
CID 94375513
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7398382
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86858173
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide (CID 49312086) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide is CC(CNC(=O)CSc1n[nH]c(N)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide?
The InChIKey is ISQUKFMOYCQSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS2/c1-8(12-17-9-4-2-3-5-10(9)23-12)6-16-11(21)7-22-14-18-13(15)19-20-14/h2-5,8H,6-7H2,1H3,(H,16,21)(H3,15,18,19,20).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide has a molecular weight of 348.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,3-benzothiazol-2-yl)propyl]acetamide is sourced from PubChem (CID 49312086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).