1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone

C14H21N3OS — CID 70756431

IUPAC1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCN(c2ccncc2C)CC1
InChIInChI=1S/C14H21N3OS/c1-12-10-15-5-4-13(12)16-6-3-7-17(9-8-16)14(18)11-19-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyAYZXHWHYKGTNFH-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.79
Rot. Bonds3

About 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone

1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone (PubChem CID 70756431) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
PubChem CID70756431
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCN(c2ccncc2C)CC1
InChIInChI=1S/C14H21N3OS/c1-12-10-15-5-4-13(12)16-6-3-7-17(9-8-16)14(18)11-19-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyAYZXHWHYKGTNFH-UHFFFAOYSA-N
XLogP1.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone 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-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid
CID 154911934
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
CID 72925608
2-(4-chlorophenyl)-1-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]ethanone
CID 91768908
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 50978554
2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 131934206
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119063057
3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91782530
3-[(2S)-2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 124680237
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride
CID 154896567

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone (CID 70756431) is 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCN(c2ccncc2C)CC1.
What is the InChIKey of 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone?
The InChIKey is AYZXHWHYKGTNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-12-10-15-5-4-13(12)16-6-3-7-17(9-8-16)14(18)11-19-2/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone?
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone has a molecular weight of 279.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 70756431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).