[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C15H13F4N3OS — CID 133372675

IUPAC[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(c2c(F)c(F)nc(F)c2F)CC1
InChIInChI=1S/C15H13F4N3OS/c16-10-12(11(17)14(19)20-13(10)18)21-4-2-5-22(7-6-21)15(23)9-3-1-8-24-9/h1,3,8H,2,4-7H2
InChIKeyQCBSGEQPNRPOPF-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.05
Rot. Bonds2

About [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 133372675) has the molecular formula C15H13F4N3OS and a molecular weight of 359.35 g/mol. Its IUPAC name is [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID133372675
Molecular FormulaC15H13F4N3OS
Molecular Weight359.35 g/mol
Exact Mass359.07
IUPAC Name[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(c2c(F)c(F)nc(F)c2F)CC1
InChIInChI=1S/C15H13F4N3OS/c16-10-12(11(17)14(19)20-13(10)18)21-4-2-5-22(7-6-21)15(23)9-3-1-8-24-9/h1,3,8H,2,4-7H2
InChIKeyQCBSGEQPNRPOPF-UHFFFAOYSA-N
XLogP3.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133370657
[4-(2,6-difluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113081223
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7292425
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 51101924
[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133282779
N-cyclopropyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 71931543
3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid
CID 2810886
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371264
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 46093496

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 133372675) is [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCN(c2c(F)c(F)nc(F)c2F)CC1.
What is the InChIKey of [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is QCBSGEQPNRPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3OS/c16-10-12(11(17)14(19)20-13(10)18)21-4-2-5-22(7-6-21)15(23)9-3-1-8-24-9/h1,3,8H,2,4-7H2.
What are the key properties of [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 359.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 133372675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).