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

C18H25N5O2 — CID 129336443

IUPAC[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)c3ncccc3C)CC2)no1
InChIInChI=1S/C18H25N5O2/c1-13-6-4-9-19-17(13)18(24)23-10-5-7-15(8-11-23)22(3)12-16-20-14(2)25-21-16/h4,6,9,15H,5,7-8,10-12H2,1-3H3/t15-/m0/s1
InChIKeyKFUBGRMCSFZDSZ-HNNXBMFYSA-N
MW343.43 g/mol
LogP2.21
Rot. Bonds4

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

[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 129336443) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID129336443
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)c3ncccc3C)CC2)no1
InChIInChI=1S/C18H25N5O2/c1-13-6-4-9-19-17(13)18(24)23-10-5-7-15(8-11-23)22(3)12-16-20-14(2)25-21-16/h4,6,9,15H,5,7-8,10-12H2,1-3H3/t15-/m0/s1
InChIKeyKFUBGRMCSFZDSZ-HNNXBMFYSA-N
XLogP2.21
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone
CID 129335291
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
(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
1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone
CID 129343921
1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129339995
1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129339996
1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one
CID 128998626
(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
(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
CID 129330561
(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide
CID 129338736
(3-methyl-1,2-oxazol-5-yl)-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methanone
CID 128967603
(4S)-1-(imidazo[1,2-a]pyrimidin-3-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129336107

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 129336443) is [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone is Cc1nc(CN(C)[C@H]2CCCN(C(=O)c3ncccc3C)CC2)no1.
What is the InChIKey of [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is KFUBGRMCSFZDSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-6-4-9-19-17(13)18(24)23-10-5-7-15(8-11-23)22(3)12-16-20-14(2)25-21-16/h4,6,9,15H,5,7-8,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone?
[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 343.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 129336443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).