1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone

C17H24N4O2S — CID 129339995

IUPAC1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)Cc3cccs3)CC2)no1
InChIInChI=1S/C17H24N4O2S/c1-13-18-16(19-23-13)12-20(2)14-5-3-8-21(9-7-14)17(22)11-15-6-4-10-24-15/h4,6,10,14H,3,5,7-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyPJRBZNFQLDJUIB-AWEZNQCLSA-N
MW348.47 g/mol
LogP2.50
Rot. Bonds5

About 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone

1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 129339995) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID129339995
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)Cc3cccs3)CC2)no1
InChIInChI=1S/C17H24N4O2S/c1-13-18-16(19-23-13)12-20(2)14-5-3-8-21(9-7-14)17(22)11-15-6-4-10-24-15/h4,6,10,14H,3,5,7-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyPJRBZNFQLDJUIB-AWEZNQCLSA-N
XLogP2.50
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129339996
1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone
CID 129343921
2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110628442
1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one
CID 128998626
3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
CID 129343315
1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 51984855
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-[4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(1-methylpyrazol-3-yl)ethanone
CID 128998516
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3S)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]acetamide
CID 97008824
(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
CID 129330562
(5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
CID 129338021
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone (CID 129339995) is 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone is Cc1nc(CN(C)[C@H]2CCCN(C(=O)Cc3cccs3)CC2)no1.
What is the InChIKey of 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is PJRBZNFQLDJUIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-13-18-16(19-23-13)12-20(2)14-5-3-8-21(9-7-14)17(22)11-15-6-4-10-24-15/h4,6,10,14H,3,5,7-9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone?
1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 348.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 129339995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).