1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C18H23N5O2S — CID 137344997

IUPAC1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)c2nnc3n2CCCC3)CC1
InChIInChI=1S/C18H23N5O2S/c24-16(13-14-5-3-12-26-14)21-7-4-8-22(11-10-21)18(25)17-20-19-15-6-1-2-9-23(15)17/h3,5,12H,1-2,4,6-11,13H2
InChIKeyNYYZNFIPYOZZLI-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.59
Rot. Bonds3

About 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 137344997) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID137344997
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)c2nnc3n2CCCC3)CC1
InChIInChI=1S/C18H23N5O2S/c24-16(13-14-5-3-12-26-14)21-7-4-8-22(11-10-21)18(25)17-20-19-15-6-1-2-9-23(15)17/h3,5,12H,1-2,4,6-11,13H2
InChIKeyNYYZNFIPYOZZLI-UHFFFAOYSA-N
XLogP1.59
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108543938
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
1-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137345310
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 91818391
1-[4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110396012
3-(4-methylphenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798620
1-[4-(azepan-1-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110667085
2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808247

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 137344997) is 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(C(=O)c2nnc3n2CCCC3)CC1.
What is the InChIKey of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is NYYZNFIPYOZZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c24-16(13-14-5-3-12-26-14)21-7-4-8-22(11-10-21)18(25)17-20-19-15-6-1-2-9-23(15)17/h3,5,12H,1-2,4,6-11,13H2.
What are the key properties of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 373.48 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 137344997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).