N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C15H20N4O2S — CID 32991550

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCc1ccsc1CNC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C15H20N4O2S/c1-11-6-8-22-12(11)9-16-14(20)10-19-15(21)18-7-4-2-3-5-13(18)17-19/h6,8H,2-5,7,9-10H2,1H3,(H,16,20)
InChIKeyYVKLQRKLJXBTTC-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.46
Rot. Bonds4

About N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 32991550) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID32991550
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCc1ccsc1CNC(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C15H20N4O2S/c1-11-6-8-22-12(11)9-16-14(20)10-19-15(21)18-7-4-2-3-5-13(18)17-19/h6,8H,2-5,7,9-10H2,1H3,(H,16,20)
InChIKeyYVKLQRKLJXBTTC-UHFFFAOYSA-N
XLogP1.46
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 32991550) is N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is Cc1ccsc1CNC(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is YVKLQRKLJXBTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-11-6-8-22-12(11)9-16-14(20)10-19-15(21)18-7-4-2-3-5-13(18)17-19/h6,8H,2-5,7,9-10H2,1H3,(H,16,20).
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 320.42 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 32991550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).