(3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide

C20H27ClN4O2 — CID 165425044

IUPAC(3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
SMILESCN1C[C@H](C(=O)NCc2cc(-c3ccccc3Cl)on2)CC[C@H](N(C)C)C1
InChIInChI=1S/C20H27ClN4O2/c1-24(2)16-9-8-14(12-25(3)13-16)20(26)22-11-15-10-19(27-23-15)17-6-4-5-7-18(17)21/h4-7,10,14,16H,8-9,11-13H2,1-3H3,(H,22,26)/t14-,16+/m1/s1
InChIKeyDEKYCDWEYHQVAA-ZBFHGGJFSA-N
MW390.92 g/mol
LogP2.88
Rot. Bonds5

About (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide

(3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide (PubChem CID 165425044) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
PubChem CID165425044
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name(3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
SMILESCN1C[C@H](C(=O)NCc2cc(-c3ccccc3Cl)on2)CC[C@H](N(C)C)C1
InChIInChI=1S/C20H27ClN4O2/c1-24(2)16-9-8-14(12-25(3)13-16)20(26)22-11-15-10-19(27-23-15)17-6-4-5-7-18(17)21/h4-7,10,14,16H,8-9,11-13H2,1-3H3,(H,22,26)/t14-,16+/m1/s1
InChIKeyDEKYCDWEYHQVAA-ZBFHGGJFSA-N
XLogP2.88
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide with MolForge

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Related Compounds

(2R)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-1-methylazepane-2-carboxamide
CID 97187936
N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-methylpiperazine-1-carboxamide
CID 122569549
N-[[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methyl]cyclopropanecarboxamide
CID 27370057
(3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
CID 165423758
(3R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
CID 165420728
N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-(2-methylimidazol-1-yl)propanamide
CID 56750539
(3R,6S)-6-(dimethylamino)-N-[3-(2-ethoxyphenyl)propyl]-1-methylazepane-3-carboxamide
CID 165425374
N-[[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl]cyclopropanecarboxamide
CID 30608149
(3R)-1-(4-methylbenzoyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
CID 52516163
[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol
CID 165473131
N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 122562809
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]cyclopropanecarboxamide
CID 27370128

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The IUPAC name of (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide (CID 165425044) is (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The canonical SMILES for (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide is CN1C[C@H](C(=O)NCc2cc(-c3ccccc3Cl)on2)CC[C@H](N(C)C)C1.
What is the InChIKey of (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The InChIKey is DEKYCDWEYHQVAA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-24(2)16-9-8-14(12-25(3)13-16)20(26)22-11-15-10-19(27-23-15)17-6-4-5-7-18(17)21/h4-7,10,14,16H,8-9,11-13H2,1-3H3,(H,22,26)/t14-,16+/m1/s1.
What are the key properties of (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
(3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide has a molecular weight of 390.92 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide is sourced from PubChem (CID 165425044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).