(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine

C16H25N5OS — CID 129339399

IUPAC(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine
SMILESCCN(Cc1noc(C)n1)[C@@H]1CCCN(Cc2cncs2)CC1
InChIInChI=1S/C16H25N5OS/c1-3-21(11-16-18-13(2)22-19-16)14-5-4-7-20(8-6-14)10-15-9-17-12-23-15/h9,12,14H,3-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyOOYAFVWFMFVIIF-CQSZACIVSA-N
MW335.48 g/mol
LogP2.71
Rot. Bonds6

About (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine

(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine (PubChem CID 129339399) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine
PubChem CID129339399
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine
SMILESCCN(Cc1noc(C)n1)[C@@H]1CCCN(Cc2cncs2)CC1
InChIInChI=1S/C16H25N5OS/c1-3-21(11-16-18-13(2)22-19-16)14-5-4-7-20(8-6-14)10-15-9-17-12-23-15/h9,12,14H,3-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyOOYAFVWFMFVIIF-CQSZACIVSA-N
XLogP2.71
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129343039
1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 128998640
N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 128998581
(4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129330743
N,N-dimethyl-1-(1,3-thiazol-5-ylmethyl)piperidin-4-amine
CID 141415838
(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
1-(2-amino-2-methylpropyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 120857603
(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129344375
N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 63636269
1-(1,3-thiazol-5-ylmethyl)azepan-4-ol
CID 126987254
N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 166600630
N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-propan-2-yltriazol-4-yl)methyl]azepan-4-amine
CID 167765636

Frequently Asked Questions

What is the IUPAC name of (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine?
The IUPAC name of (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine (CID 129339399) is (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine.
What is the SMILES notation for (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine?
The canonical SMILES for (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine is CCN(Cc1noc(C)n1)[C@@H]1CCCN(Cc2cncs2)CC1.
What is the InChIKey of (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine?
The InChIKey is OOYAFVWFMFVIIF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-3-21(11-16-18-13(2)22-19-16)14-5-4-7-20(8-6-14)10-15-9-17-12-23-15/h9,12,14H,3-8,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine?
(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine has a molecular weight of 335.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine is sourced from PubChem (CID 129339399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).