2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide

C16H18N6O3S — CID 146040270

IUPAC2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(-c2ccc3sc(N)nc3c2)n(CC2COCCO2)n1
InChIInChI=1S/C16H18N6O3S/c17-13(23)6-14-20-15(22(21-14)7-10-8-24-3-4-25-10)9-1-2-12-11(5-9)19-16(18)26-12/h1-2,5,10H,3-4,6-8H2,(H2,17,23)(H2,18,19)
InChIKeyLTYTXQCNQBWDNA-UHFFFAOYSA-N
MW374.43 g/mol
LogP0.58
Rot. Bonds5

About 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide

2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 146040270) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID146040270
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(-c2ccc3sc(N)nc3c2)n(CC2COCCO2)n1
InChIInChI=1S/C16H18N6O3S/c17-13(23)6-14-20-15(22(21-14)7-10-8-24-3-4-25-10)9-1-2-12-11(5-9)19-16(18)26-12/h1-2,5,10H,3-4,6-8H2,(H2,17,23)(H2,18,19)
InChIKeyLTYTXQCNQBWDNA-UHFFFAOYSA-N
XLogP0.58
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide (CID 146040270) is 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(-c2ccc3sc(N)nc3c2)n(CC2COCCO2)n1.
What is the InChIKey of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is LTYTXQCNQBWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c17-13(23)6-14-20-15(22(21-14)7-10-8-24-3-4-25-10)9-1-2-12-11(5-9)19-16(18)26-12/h1-2,5,10H,3-4,6-8H2,(H2,17,23)(H2,18,19).
What are the key properties of 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 374.43 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-1,3-benzothiazol-5-yl)-1-(1,4-dioxan-2-ylmethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 146040270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).