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

C19H28N4O2S — CID 55904295

IUPACN-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCCC(CC)C(NC(=O)Cn1nc2n(c1=O)CCCCC2)c1cccs1
InChIInChI=1S/C19H28N4O2S/c1-3-14(4-2)18(15-9-8-12-26-15)20-17(24)13-23-19(25)22-11-7-5-6-10-16(22)21-23/h8-9,12,14,18H,3-7,10-11,13H2,1-2H3,(H,20,24)
InChIKeyDJWCYUZMNBUEPI-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.13
Rot. Bonds7

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

N-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 55904295) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is N-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID55904295
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC NameN-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCCC(CC)C(NC(=O)Cn1nc2n(c1=O)CCCCC2)c1cccs1
InChIInChI=1S/C19H28N4O2S/c1-3-14(4-2)18(15-9-8-12-26-15)20-17(24)13-23-19(25)22-11-7-5-6-10-16(22)21-23/h8-9,12,14,18H,3-7,10-11,13H2,1-2H3,(H,20,24)
InChIKeyDJWCYUZMNBUEPI-UHFFFAOYSA-N
XLogP3.13
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-ethyl-1-thiophen-2-ylbutyl)-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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Related Compounds

2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
CID 42951570
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 86925602
N-(2-methyl-4-oxopentan-3-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 62936485
N-[1-(4-ethoxyphenyl)ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 134040334
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
N-(2-hydroxypropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110886642
N-[(1S)-2-ethyl-1-thiophen-2-ylbutyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 94635884
3-amino-N-(2-ethyl-1-thiophen-2-ylbutyl)propanamide
CID 119300986
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
2-(2-oxopentyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 62044246
N-[[2-(methoxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32607028

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-1-thiophen-2-ylbutyl)-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-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 55904295) is N-(2-ethyl-1-thiophen-2-ylbutyl)-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-(2-ethyl-1-thiophen-2-ylbutyl)-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-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CCC(CC)C(NC(=O)Cn1nc2n(c1=O)CCCCC2)c1cccs1.
What is the InChIKey of N-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is DJWCYUZMNBUEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-3-14(4-2)18(15-9-8-12-26-15)20-17(24)13-23-19(25)22-11-7-5-6-10-16(22)21-23/h8-9,12,14,18H,3-7,10-11,13H2,1-2H3,(H,20,24).
What are the key properties of N-(2-ethyl-1-thiophen-2-ylbutyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-(2-ethyl-1-thiophen-2-ylbutyl)-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 376.53 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-1-thiophen-2-ylbutyl)-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 55904295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).