2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C13H16N6OS2 — CID 2292768

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2nc3c(s2)CCCC3)n1
InChIInChI=1S/C13H16N6OS2/c14-9-5-10(15)18-12(17-9)21-6-11(20)19-13-16-7-3-1-2-4-8(7)22-13/h5H,1-4,6H2,(H,16,19,20)(H4,14,15,17,18)
InChIKeyACCZKKNWZSSCIB-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.71
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2292768) has the molecular formula C13H16N6OS2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID2292768
Molecular FormulaC13H16N6OS2
Molecular Weight336.45 g/mol
Exact Mass336.08
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2nc3c(s2)CCCC3)n1
InChIInChI=1S/C13H16N6OS2/c14-9-5-10(15)18-12(17-9)21-6-11(20)19-13-16-7-3-1-2-4-8(7)22-13/h5H,1-4,6H2,(H,16,19,20)(H4,14,15,17,18)
InChIKeyACCZKKNWZSSCIB-UHFFFAOYSA-N
XLogP1.71
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 2292768) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is Nc1cc(N)nc(SCC(=O)Nc2nc3c(s2)CCCC3)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ACCZKKNWZSSCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS2/c14-9-5-10(15)18-12(17-9)21-6-11(20)19-13-16-7-3-1-2-4-8(7)22-13/h5H,1-4,6H2,(H,16,19,20)(H4,14,15,17,18).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 336.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2292768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).