(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

C18H30N6O — CID 129343039

IUPAC(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
SMILESCCN(Cc1noc(C)n1)[C@H]1CCCN(Cc2c(C)n[nH]c2C)CC1
InChIInChI=1S/C18H30N6O/c1-5-24(12-18-19-15(4)25-22-18)16-7-6-9-23(10-8-16)11-17-13(2)20-21-14(17)3/h16H,5-12H2,1-4H3,(H,20,21)/t16-/m0/s1
InChIKeyVUHIFHSLRDTHLZ-INIZCTEOSA-N
MW346.48 g/mol
LogP2.59
Rot. Bonds6

About (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

(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 (PubChem CID 129343039) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129343039
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name(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
SMILESCCN(Cc1noc(C)n1)[C@H]1CCCN(Cc2c(C)n[nH]c2C)CC1
InChIInChI=1S/C18H30N6O/c1-5-24(12-18-19-15(4)25-22-18)16-7-6-9-23(10-8-16)11-17-13(2)20-21-14(17)3/h16H,5-12H2,1-4H3,(H,20,21)/t16-/m0/s1
InChIKeyVUHIFHSLRDTHLZ-INIZCTEOSA-N
XLogP2.59
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(Cc1noc(C)n1)[C@H]1CCCN(Cc2c(C)n[nH]c2C)CC1.
What is the InChIKey of (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?
The InChIKey is VUHIFHSLRDTHLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N6O/c1-5-24(12-18-19-15(4)25-22-18)16-7-6-9-23(10-8-16)11-17-13(2)20-21-14(17)3/h16H,5-12H2,1-4H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129343039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).