2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide

C14H19N5O2S — CID 129001174

IUPAC2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
SMILESCc1nc2c(s1)CCCC2CNC(=O)Cn1ncn(C)c1=O
InChIInChI=1S/C14H19N5O2S/c1-9-17-13-10(4-3-5-11(13)22-9)6-15-12(20)7-19-14(21)18(2)8-16-19/h8,10H,3-7H2,1-2H3,(H,15,20)
InChIKeyKOQQOPWWUORABO-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.58
Rot. Bonds4

About 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide

2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide (PubChem CID 129001174) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
PubChem CID129001174
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
SMILESCc1nc2c(s1)CCCC2CNC(=O)Cn1ncn(C)c1=O
InChIInChI=1S/C14H19N5O2S/c1-9-17-13-10(4-3-5-11(13)22-9)6-15-12(20)7-19-14(21)18(2)8-16-19/h8,10H,3-7H2,1-2H3,(H,15,20)
InChIKeyKOQQOPWWUORABO-UHFFFAOYSA-N
XLogP0.58
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide (CID 129001174) is 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide is Cc1nc2c(s1)CCCC2CNC(=O)Cn1ncn(C)c1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide?
The InChIKey is KOQQOPWWUORABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-9-17-13-10(4-3-5-11(13)22-9)6-15-12(20)7-19-14(21)18(2)8-16-19/h8,10H,3-7H2,1-2H3,(H,15,20).
What are the key properties of 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide?
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide has a molecular weight of 321.41 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 129001174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).