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

C15H20N4O2S — CID 91922702

IUPACN-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide
SMILESCN(C(=O)Cc1ccsc1)C1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C15H20N4O2S/c1-17(14(20)9-11-6-8-22-10-11)12-3-4-13-16-18(2)15(21)19(13)7-5-12/h6,8,10,12H,3-5,7,9H2,1-2H3
InChIKeyCVJSEUAWLTVVBR-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.05
Rot. Bonds3

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

N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide (PubChem CID 91922702) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide
PubChem CID91922702
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide
SMILESCN(C(=O)Cc1ccsc1)C1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C15H20N4O2S/c1-17(14(20)9-11-6-8-22-10-11)12-3-4-13-16-18(2)15(21)19(13)7-5-12/h6,8,10,12H,3-5,7,9H2,1-2H3
InChIKeyCVJSEUAWLTVVBR-UHFFFAOYSA-N
XLogP1.05
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-Methyl-7-(3-methylthiophene-2-carbonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910614
2-methyl-7-[2-(3-thienyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910621
N-Methyl-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}thiophene-3-carboxamide
CID 91910864
[3-oxo-7-[2-(3-thienyl)acetyl]-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2(5H)-yl]methyl cyanide
CID 91922484
7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 110197862
4-cyclopentyl-2-methyl-5-{1-[2-(3-thienyl)acetyl]-3-piperidyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 124041274
4-methyl-1-(1-(2-(thiophen-3-yl)acetyl)piperidin-4-yl)-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 122244900
4-isopropyl-1-methyl-3-(1-(2-(thiophen-2-yl)acetyl)piperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541236
2-(Cyclopropylmethyl)-7-[2-(thiophen-3-YL)acetyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910673
CID 99761095
CID 99761095
2-Methyl-7-[2-(thiophen-2-YL)acetyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 110197874
1-Methyl-4-(propan-2-YL)-3-{1-[2-(thiophen-3-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 124063778

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide?
The IUPAC name of N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide (CID 91922702) is N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide?
The canonical SMILES for N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide is CN(C(=O)Cc1ccsc1)C1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide?
The InChIKey is CVJSEUAWLTVVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-17(14(20)9-11-6-8-22-10-11)12-3-4-13-16-18(2)15(21)19(13)7-5-12/h6,8,10,12H,3-5,7,9H2,1-2H3.
What are the key properties of N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide?
N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide has a molecular weight of 320.42 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide is sourced from PubChem (CID 91922702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).