formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone

C15H21N5O3S — CID 154919335

IUPACformic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccsc1)N1CCCN(CCn2cnnc2)CC1.O=CO
InChIInChI=1S/C14H19N5OS.CH2O2/c20-14(13-2-9-21-10-13)19-4-1-3-17(7-8-19)5-6-18-11-15-16-12-18;2-1-3/h2,9-12H,1,3-8H2;1H,(H,2,3)
InChIKeyBDKWRAVQKKTGER-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.89
Rot. Bonds4

About formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone

formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 154919335) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameformic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID154919335
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Nameformic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccsc1)N1CCCN(CCn2cnnc2)CC1.O=CO
InChIInChI=1S/C14H19N5OS.CH2O2/c20-14(13-2-9-21-10-13)19-4-1-3-17(7-8-19)5-6-18-11-15-16-12-18;2-1-3/h2,9-12H,1,3-8H2;1H,(H,2,3)
InChIKeyBDKWRAVQKKTGER-UHFFFAOYSA-N
XLogP0.89
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60523927
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
CID 124721676
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706
[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 112844178
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56822581
(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 171321520
[4-[(1-phenylpyrazol-3-yl)methyl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 47089961

Frequently Asked Questions

What is the IUPAC name of formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 154919335) is formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccsc1)N1CCCN(CCn2cnnc2)CC1.O=CO.
What is the InChIKey of formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is BDKWRAVQKKTGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS.CH2O2/c20-14(13-2-9-21-10-13)19-4-1-3-17(7-8-19)5-6-18-11-15-16-12-18;2-1-3/h2,9-12H,1,3-8H2;1H,(H,2,3).
What are the key properties of formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone?
formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 351.43 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 154919335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).