(4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol

C17H24N4O2 — CID 95726878

IUPAC(4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol
SMILESCN(C)C[C@]1(O)CCCN(c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C17H24N4O2/c1-20(2)13-17(22)9-6-11-21(12-10-17)16-18-15(19-23-16)14-7-4-3-5-8-14/h3-5,7-8,22H,6,9-13H2,1-2H3/t17-/m0/s1
InChIKeyBTIADWOMJLXHAS-KRWDZBQOSA-N
MW316.40 g/mol
LogP2.02
Rot. Bonds4

About (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol

(4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol (PubChem CID 95726878) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol.

Molecular Properties

Compound Name(4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol
PubChem CID95726878
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol
SMILESCN(C)C[C@]1(O)CCCN(c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C17H24N4O2/c1-20(2)13-17(22)9-6-11-21(12-10-17)16-18-15(19-23-16)14-7-4-3-5-8-14/h3-5,7-8,22H,6,9-13H2,1-2H3/t17-/m0/s1
InChIKeyBTIADWOMJLXHAS-KRWDZBQOSA-N
XLogP2.02
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]-1-pyrazin-2-ylpiperidin-3-ol
CID 154819988
(4R)-4-[(dimethylamino)methyl]-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-4-ol
CID 95713917
5-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-3-phenyl-1,2,4-oxadiazole
CID 70771049
5-(3-methylpiperidin-1-yl)-3-phenyl-1,2,4-oxadiazole
CID 46342002
(4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol
CID 95729864
(4S)-4-[(dimethylamino)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)azepan-4-ol
CID 97195500
[3-(dimethylamino)phenyl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 22581254
5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole
CID 51131875
5-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenyl-1,2,4-oxadiazole
CID 46342013
3-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 133282203
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 95722292
3-(4-fluorophenyl)-5-piperidin-1-yl-1,2,4-oxadiazole;hydrochloride
CID 142694106

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol?
The IUPAC name of (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol (CID 95726878) is (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol.
What is the SMILES notation for (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol?
The canonical SMILES for (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol is CN(C)C[C@]1(O)CCCN(c2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol?
The InChIKey is BTIADWOMJLXHAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-20(2)13-17(22)9-6-11-21(12-10-17)16-18-15(19-23-16)14-7-4-3-5-8-14/h3-5,7-8,22H,6,9-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol?
(4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol has a molecular weight of 316.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol is sourced from PubChem (CID 95726878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).