1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one

C18H21N3O2S — CID 110809228

IUPAC1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C18H21N3O2S/c22-17(8-7-15-5-3-14-24-15)20-10-4-11-21(13-12-20)18(23)16-6-1-2-9-19-16/h1-3,5-6,9,14H,4,7-8,10-13H2
InChIKeyRETGZXHZNAYAQY-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.45
Rot. Bonds4

About 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110809228) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110809228
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C18H21N3O2S/c22-17(8-7-15-5-3-14-24-15)20-10-4-11-21(13-12-20)18(23)16-6-1-2-9-19-16/h1-3,5-6,9,14H,4,7-8,10-13H2
InChIKeyRETGZXHZNAYAQY-UHFFFAOYSA-N
XLogP2.45
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-pyridin-2-ylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 9119477
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798444
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
N-[3-oxo-3-[4-(pyridine-2-carbonyl)piperazin-1-yl]propyl]pyridine-2-carboxamide
CID 75395596
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
2-[4-(pyridine-2-carbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 42691375
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
CID 9117209
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 127247595

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one (CID 110809228) is 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is RETGZXHZNAYAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(8-7-15-5-3-14-24-15)20-10-4-11-21(13-12-20)18(23)16-6-1-2-9-19-16/h1-3,5-6,9,14H,4,7-8,10-13H2.
What are the key properties of 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 343.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110809228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).