1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone

C16H19N3OS — CID 39080861

IUPAC1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccncc2)n1)N1CCCCCC1
InChIInChI=1S/C16H19N3OS/c20-15(19-9-3-1-2-4-10-19)11-14-12-21-16(18-14)13-5-7-17-8-6-13/h5-8,12H,1-4,9-11H2
InChIKeyLXPLBVBLRBYLBE-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.15
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone

1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 39080861) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
PubChem CID39080861
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccncc2)n1)N1CCCCCC1
InChIInChI=1S/C16H19N3OS/c20-15(19-9-3-1-2-4-10-19)11-14-12-21-16(18-14)13-5-7-17-8-6-13/h5-8,12H,1-4,9-11H2
InChIKeyLXPLBVBLRBYLBE-UHFFFAOYSA-N
XLogP3.15
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080929
N-(2-oxo-2-piperidin-1-ylethyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110633537
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080902
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080904
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
2-(2-phenyl-1,3-thiazol-4-yl)-1-(4-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 166104722
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-(azepan-1-yl)ethanone
CID 82119937
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 131934429
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
CID 51120580

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone (CID 39080861) is 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccncc2)n1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is LXPLBVBLRBYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-15(19-9-3-1-2-4-10-19)11-14-12-21-16(18-14)13-5-7-17-8-6-13/h5-8,12H,1-4,9-11H2.
What are the key properties of 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone?
1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 301.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 39080861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).