1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone

C20H27N3OS — CID 42195517

IUPAC1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CNCc2cccnc2N2CCCCCCC2)cs1
InChIInChI=1S/C20H27N3OS/c1-16(24)19-12-17(15-25-19)13-21-14-18-8-7-9-22-20(18)23-10-5-3-2-4-6-11-23/h7-9,12,15,21H,2-6,10-11,13-14H2,1H3
InChIKeyFVZKKUCYEWYFIR-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.41
Rot. Bonds6

About 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone

1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone (PubChem CID 42195517) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone
PubChem CID42195517
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CNCc2cccnc2N2CCCCCCC2)cs1
InChIInChI=1S/C20H27N3OS/c1-16(24)19-12-17(15-25-19)13-21-14-18-8-7-9-22-20(18)23-10-5-3-2-4-6-11-23/h7-9,12,15,21H,2-6,10-11,13-14H2,1H3
InChIKeyFVZKKUCYEWYFIR-UHFFFAOYSA-N
XLogP4.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(azocan-1-yl)-3-pyridinyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 26397264
2-(5-acetylthiophen-3-yl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
CID 125167855
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-1-yl-3-pyridinyl)methanamine
CID 56820207
1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 26403529
2-(3-fluorophenyl)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 51093862
2-(4-methoxyphenyl)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 51093870
N-[[2-(azocan-1-yl)-3-pyridinyl]methyl]thiophene-3-sulfonamide
CID 25312969
1-[4-[3-[[(2-chloro-4-fluorophenyl)methylamino]methyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 45228706
2-(dimethylamino)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 51093842
1-[3-[(2-methylpropylamino)methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 103880534
N-[[2-(azocan-1-yl)-3-pyridinyl]methyl]-2-(3-chloro-4-hydroxyphenyl)acetamide
CID 56752509
N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62287310

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone (CID 42195517) is 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CNCc2cccnc2N2CCCCCCC2)cs1.
What is the InChIKey of 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone?
The InChIKey is FVZKKUCYEWYFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-16(24)19-12-17(15-25-19)13-21-14-18-8-7-9-22-20(18)23-10-5-3-2-4-6-11-23/h7-9,12,15,21H,2-6,10-11,13-14H2,1H3.
What are the key properties of 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone?
1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone has a molecular weight of 357.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 42195517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).