[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C16H16FN3O2S — CID 137338139

IUPAC[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(C(=O)c2ccncc2F)CC1
InChIInChI=1S/C16H16FN3O2S/c17-14-10-18-4-2-13(14)16(22)20-6-1-5-19(7-8-20)15(21)12-3-9-23-11-12/h2-4,9-11H,1,5-8H2
InChIKeyCVRCOIQLHRZGRD-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.27
Rot. Bonds2

About [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 137338139) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID137338139
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(C(=O)c2ccncc2F)CC1
InChIInChI=1S/C16H16FN3O2S/c17-14-10-18-4-2-13(14)16(22)20-6-1-5-19(7-8-20)15(21)12-3-9-23-11-12/h2-4,9-11H,1,5-8H2
InChIKeyCVRCOIQLHRZGRD-UHFFFAOYSA-N
XLogP2.27
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 46478996
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
(4-cyclopropylidenepiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121184189
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
(3-fluoro-4-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 115646202
(3-fluoro-4-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115646457
(3-fluoro-4-pyridinyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 64950480
1-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 115646355
azetidin-1-yl-(3-iodo-4-pyridinyl)methanone
CID 130650791
[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 17418431

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 137338139) is [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCN(C(=O)c2ccncc2F)CC1.
What is the InChIKey of [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is CVRCOIQLHRZGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c17-14-10-18-4-2-13(14)16(22)20-6-1-5-19(7-8-20)15(21)12-3-9-23-11-12/h2-4,9-11H,1,5-8H2.
What are the key properties of [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 333.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 137338139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).